NP-MRD: Showing NP-Card for m-Methyl acetophenone (NP0046950)

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Record Information

Version

2.0

Created at

2022-03-17 20:32:10 UTC

Updated at

2022-03-17 20:32:10 UTC

NP-MRD ID

NP0046950

Secondary Accession Numbers

None

Natural Product Identification

Common Name

m-Methyl acetophenone

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241221142D          

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.4325    2.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    1.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180   -1.1491    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.4346    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0036   -1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305   -1.8636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
M  CHG  2   1   1  12  -1
M  END
> <DATABASE_ID>
NP0046950

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].CC(=O)NC1=CC=CC(=C1)[As](O)([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10AsNO4.Na/c1-6(11)10-8-4-2-3-7(5-8)9(12,13)14;/h2-5H,1H3,(H,10,11)(H2,12,13,14);/q;+1/p-1

> <INCHI_KEY>
ZJJFOTCYYMAOMX-UHFFFAOYSA-M

> <FORMULA>
C8H9AsNNaO4

> <MOLECULAR_WEIGHT>
281.0727

> <EXACT_MASS>
280.964523873

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.239825270919923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium hydrogen (3-acetamidophenyl)arsonate

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
0.25390000000000024

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.698779023053353

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.373245265627033

> <JCHEM_PKA_STRONGEST_BASIC>
-4.401093597045372

> <JCHEM_POLAR_SURFACE_AREA>
89.46

> <JCHEM_REFRACTIVITY>
45.7877

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium hydrogen 3-acetamidophenylarsonate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Na   UNK     0       0.000   0.000   0.000  0.00  0.00          Na+1
HETATM    2  O   UNK     0       6.407   4.785   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.407   3.245   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       7.741   2.475   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       7.741   0.935   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.075   0.165   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.075  -1.375   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.741  -2.145   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.407  -1.375   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.407   0.165   0.000  0.00  0.00           C+0
HETATM   11 As   UNK     0       5.074  -2.145   0.000  0.00  0.00          As+0
HETATM   12  O   UNK     0       4.304  -0.811   0.000  0.00  0.00           O-1
HETATM   13  O   UNK     0       3.740  -2.915   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.844  -3.479   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.074   2.475   0.000  0.00  0.00           C+0
CONECT    2    3                                                            
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15    3                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₈H₉AsNNaO₄

Average Mass

281.0727 Da

Monoisotopic Mass

280.96452 Da

IUPAC Name

sodium hydrogen (3-acetamidophenyl)arsonate

Traditional Name

sodium hydrogen 3-acetamidophenylarsonate

CAS Registry Number

Not Available

SMILES

[Na+].CC(=O)NC1=CC=CC(=C1)[As](O)([O-])=O

InChI Identifier

InChI=1S/C8H10AsNO4.Na/c1-6(11)10-8-4-2-3-7(5-8)9(12,13)14;/h2-5H,1H3,(H,10,11)(H2,12,13,14);/q;+1/p-1

InChI Key

ZJJFOTCYYMAOMX-UHFFFAOYSA-M

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Piper nigrum L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Acetanilides

Alternative Parents

Substituents

Acetanilide
N-acetylarylamine
N-arylamide
Pentaorganoarsane
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Oxygen-containing organoarsenic compound
Carboxylic acid derivative
Organic metalloid salt
Organic alkali metal salt
Organic nitrogen compound
Organic salt
Organic oxygen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organoarsenic compound
Organic sodium salt
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.33	ALOGPS
logP	0.25	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	89.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	45.79 m³·mol⁻¹	ChemAxon
Polarizability	20.24 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB006635

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11452

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for m-Methyl acetophenone (NP0046950)

MOL for NP0046950 (m-Methyl acetophenone)

3D MOL for NP0046950 (m-Methyl acetophenone)

3D SDF for NP0046950 (m-Methyl acetophenone)

3D-SDF for NP0046950 (m-Methyl acetophenone)

PDB for NP0046950 (m-Methyl acetophenone)

3D PDB for NP0046950 (m-Methyl acetophenone)

SMILES for NP0046950 (m-Methyl acetophenone)

INCHI for NP0046950 (m-Methyl acetophenone)

Structure for NP0046950 (m-Methyl acetophenone)

3D Structure for NP0046950 (m-Methyl acetophenone)