2-(3,4-dimethoxyanilino)benzene-1,3-dicarbonitrile

C16H13N3O2 — CID 133498340

IUPAC2-(3,4-dimethoxyanilino)benzene-1,3-dicarbonitrile
SMILESCOc1ccc(Nc2c(C#N)cccc2C#N)cc1OC
InChIInChI=1S/C16H13N3O2/c1-20-14-7-6-13(8-15(14)21-2)19-16-11(9-17)4-3-5-12(16)10-18/h3-8,19H,1-2H3
InChIKeyCXNOKRLMLGTEEB-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.19
Rot. Bonds4

About 2-(3,4-dimethoxyanilino)benzene-1,3-dicarbonitrile

2-(3,4-dimethoxyanilino)benzene-1,3-dicarbonitrile (PubChem CID 133498340) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-(3,4-dimethoxyanilino)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyanilino)benzene-1,3-dicarbonitrile
PubChem CID133498340
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name2-(3,4-dimethoxyanilino)benzene-1,3-dicarbonitrile
SMILESCOc1ccc(Nc2c(C#N)cccc2C#N)cc1OC
InChIInChI=1S/C16H13N3O2/c1-20-14-7-6-13(8-15(14)21-2)19-16-11(9-17)4-3-5-12(16)10-18/h3-8,19H,1-2H3
InChIKeyCXNOKRLMLGTEEB-UHFFFAOYSA-N
XLogP3.19
TPSA78.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3,4-dimethoxyanilino)benzene-1,3-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-amino-3-methylanilino)-3-methoxybenzonitrile
CID 107466454
2-amino-5-(2-cyano-6-methoxyanilino)benzamide
CID 107469623
2-(4-amino-3-ethoxyanilino)-3-methoxybenzonitrile
CID 107466512
2-amino-3-(3-bromo-4-methoxyanilino)benzonitrile
CID 104716862
N-(2-cyanophenyl)-2-(3,4-dimethoxyanilino)-6-methylpyrimidine-4-carboxamide
CID 109337762
2-(5-chloro-2-methoxyanilino)-3-methylbenzonitrile
CID 107106329
N-(2-cyano-6-methoxyphenyl)formamide
CID 107468180
4-(3,4-dichloroanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile
CID 24860271
3-bromo-4-(3,4-dimethoxyanilino)benzonitrile
CID 82796843
2-(2,4-dimethoxyanilino)-3-methoxybenzonitrile
CID 155289999
2-(2-cyano-4-methylanilino)-3-methoxybenzonitrile
CID 107927968
2-[(2-methyl-1H-indol-5-yl)amino]benzene-1,3-dicarbonitrile
CID 133496710

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyanilino)benzene-1,3-dicarbonitrile?
The IUPAC name of 2-(3,4-dimethoxyanilino)benzene-1,3-dicarbonitrile (CID 133498340) is 2-(3,4-dimethoxyanilino)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-(3,4-dimethoxyanilino)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-(3,4-dimethoxyanilino)benzene-1,3-dicarbonitrile is COc1ccc(Nc2c(C#N)cccc2C#N)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyanilino)benzene-1,3-dicarbonitrile?
The InChIKey is CXNOKRLMLGTEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-20-14-7-6-13(8-15(14)21-2)19-16-11(9-17)4-3-5-12(16)10-18/h3-8,19H,1-2H3.
What are the key properties of 2-(3,4-dimethoxyanilino)benzene-1,3-dicarbonitrile?
2-(3,4-dimethoxyanilino)benzene-1,3-dicarbonitrile has a molecular weight of 279.30 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyanilino)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 133498340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).