2-(2-amino-3,4-dimethoxybenzoyl)benzonitrile

C16H14N2O3 — CID 69156462

IUPAC2-(2-amino-3,4-dimethoxybenzoyl)benzonitrile
SMILESCOc1ccc(C(=O)c2ccccc2C#N)c(N)c1OC
InChIInChI=1S/C16H14N2O3/c1-20-13-8-7-12(14(18)16(13)21-2)15(19)11-6-4-3-5-10(11)9-17/h3-8H,18H2,1-2H3
InChIKeyWJBVVIJXEIMUIA-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.39
Rot. Bonds4

About 2-(2-amino-3,4-dimethoxybenzoyl)benzonitrile

2-(2-amino-3,4-dimethoxybenzoyl)benzonitrile (PubChem CID 69156462) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-(2-amino-3,4-dimethoxybenzoyl)benzonitrile.

Molecular Properties

Compound Name2-(2-amino-3,4-dimethoxybenzoyl)benzonitrile
PubChem CID69156462
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name2-(2-amino-3,4-dimethoxybenzoyl)benzonitrile
SMILESCOc1ccc(C(=O)c2ccccc2C#N)c(N)c1OC
InChIInChI=1S/C16H14N2O3/c1-20-13-8-7-12(14(18)16(13)21-2)15(19)11-6-4-3-5-10(11)9-17/h3-8H,18H2,1-2H3
InChIKeyWJBVVIJXEIMUIA-UHFFFAOYSA-N
XLogP2.39
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2-fluorophenyl)-(2-hydroxy-3,4-dimethoxyphenyl)methanone
CID 15750347
[4-(2-cyanophenyl)phenyl]methyl 2,3,4-trimethoxybenzoate
CID 30290785
(2,3-dimethoxyphenyl)-(2-methoxyphenyl)methanone
CID 67592746
(2-benzoyl-3,4-dimethoxyphenyl)-phenylmethanone
CID 175021550
(2-amino-3-methoxyphenyl)-phenylmethanone
CID 18185399
2-(4-hydroxy-3-methoxy-5-nitrobenzoyl)benzonitrile
CID 21459123
methyl (2S)-2-[(2-cyanobenzoyl)amino]-3-methylbutanoate
CID 134821296
methyl 2-cyano-3,4-dimethoxybenzoate
CID 134647076
methyl 2-amino-3-cyano-6-methoxybenzoate
CID 178130883
(2-cyanophenyl)methyl 2-methoxybenzoate
CID 2640366
5,8-dimethoxynaphthalene-2,3-dicarbonitrile
CID 15323116
(2-cyano-6-methoxyphenyl) benzenesulfonate
CID 91680043

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3,4-dimethoxybenzoyl)benzonitrile?
The IUPAC name of 2-(2-amino-3,4-dimethoxybenzoyl)benzonitrile (CID 69156462) is 2-(2-amino-3,4-dimethoxybenzoyl)benzonitrile.
What is the SMILES notation for 2-(2-amino-3,4-dimethoxybenzoyl)benzonitrile?
The canonical SMILES for 2-(2-amino-3,4-dimethoxybenzoyl)benzonitrile is COc1ccc(C(=O)c2ccccc2C#N)c(N)c1OC.
What is the InChIKey of 2-(2-amino-3,4-dimethoxybenzoyl)benzonitrile?
The InChIKey is WJBVVIJXEIMUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-20-13-8-7-12(14(18)16(13)21-2)15(19)11-6-4-3-5-10(11)9-17/h3-8H,18H2,1-2H3.
What are the key properties of 2-(2-amino-3,4-dimethoxybenzoyl)benzonitrile?
2-(2-amino-3,4-dimethoxybenzoyl)benzonitrile has a molecular weight of 282.30 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3,4-dimethoxybenzoyl)benzonitrile is sourced from PubChem (CID 69156462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).