2-(2-amino-3-chloroanilino)-3-methoxybenzonitrile

C14H12ClN3O — CID 107466457

IUPAC2-(2-amino-3-chloroanilino)-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1Nc1cccc(Cl)c1N
InChIInChI=1S/C14H12ClN3O/c1-19-12-7-2-4-9(8-16)14(12)18-11-6-3-5-10(15)13(11)17/h2-7,18H,17H2,1H3
InChIKeyIGHGEHNIYQZHQY-UHFFFAOYSA-N
MW273.72 g/mol
LogP3.55
Rot. Bonds3

About 2-(2-amino-3-chloroanilino)-3-methoxybenzonitrile

2-(2-amino-3-chloroanilino)-3-methoxybenzonitrile (PubChem CID 107466457) has the molecular formula C14H12ClN3O and a molecular weight of 273.72 g/mol. Its IUPAC name is 2-(2-amino-3-chloroanilino)-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-(2-amino-3-chloroanilino)-3-methoxybenzonitrile
PubChem CID107466457
Molecular FormulaC14H12ClN3O
Molecular Weight273.72 g/mol
Exact Mass273.07
IUPAC Name2-(2-amino-3-chloroanilino)-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1Nc1cccc(Cl)c1N
InChIInChI=1S/C14H12ClN3O/c1-19-12-7-2-4-9(8-16)14(12)18-11-6-3-5-10(15)13(11)17/h2-7,18H,17H2,1H3
InChIKeyIGHGEHNIYQZHQY-UHFFFAOYSA-N
XLogP3.55
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminoanilino)-3-methoxybenzonitrile
CID 107466495
2-[(3-amino-5-chloro-2-pyridinyl)amino]-3-methoxybenzonitrile
CID 107466443
1-(2-chlorophenyl)-3-(2-cyano-6-methoxyphenyl)urea
CID 107468189
2-(2-cyano-4-methylanilino)-3-methoxybenzonitrile
CID 107927968
2-(2,4-dimethoxyanilino)-3-methoxybenzonitrile
CID 155289999
2-(4-amino-3-methylanilino)-3-methoxybenzonitrile
CID 107466454
2-[(2,3-dichlorophenyl)methylamino]-3-methoxybenzonitrile
CID 107466891
2-(4-chloro-2-methoxy-5-methylanilino)-3-methylbenzonitrile
CID 107106284
2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-3-methoxybenzonitrile
CID 107468954
2-[(5-aminopyrimidin-4-yl)amino]-3-methoxybenzonitrile
CID 107466532
2-amino-3-(3-bromo-4-methoxyanilino)benzonitrile
CID 104716862
2-(2-amino-3-chlorophenoxy)benzonitrile
CID 104834949

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-chloroanilino)-3-methoxybenzonitrile?
The IUPAC name of 2-(2-amino-3-chloroanilino)-3-methoxybenzonitrile (CID 107466457) is 2-(2-amino-3-chloroanilino)-3-methoxybenzonitrile.
What is the SMILES notation for 2-(2-amino-3-chloroanilino)-3-methoxybenzonitrile?
The canonical SMILES for 2-(2-amino-3-chloroanilino)-3-methoxybenzonitrile is COc1cccc(C#N)c1Nc1cccc(Cl)c1N.
What is the InChIKey of 2-(2-amino-3-chloroanilino)-3-methoxybenzonitrile?
The InChIKey is IGHGEHNIYQZHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O/c1-19-12-7-2-4-9(8-16)14(12)18-11-6-3-5-10(15)13(11)17/h2-7,18H,17H2,1H3.
What are the key properties of 2-(2-amino-3-chloroanilino)-3-methoxybenzonitrile?
2-(2-amino-3-chloroanilino)-3-methoxybenzonitrile has a molecular weight of 273.72 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-chloroanilino)-3-methoxybenzonitrile is sourced from PubChem (CID 107466457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).