2-amino-5-(2-chloroacetyl)-4-methoxybenzonitrile

C10H9ClN2O2 — CID 171013240

IUPAC2-amino-5-(2-chloroacetyl)-4-methoxybenzonitrile
SMILESCOc1cc(N)c(C#N)cc1C(=O)CCl
InChIInChI=1S/C10H9ClN2O2/c1-15-10-3-8(13)6(5-12)2-7(10)9(14)4-11/h2-3H,4,13H2,1H3
InChIKeyYWWZQBYJQYPFEB-UHFFFAOYSA-N
MW224.65 g/mol
LogP1.57
Rot. Bonds3

About 2-amino-5-(2-chloroacetyl)-4-methoxybenzonitrile

2-amino-5-(2-chloroacetyl)-4-methoxybenzonitrile (PubChem CID 171013240) has the molecular formula C10H9ClN2O2 and a molecular weight of 224.65 g/mol. Its IUPAC name is 2-amino-5-(2-chloroacetyl)-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-amino-5-(2-chloroacetyl)-4-methoxybenzonitrile
PubChem CID171013240
Molecular FormulaC10H9ClN2O2
Molecular Weight224.65 g/mol
Exact Mass224.04
IUPAC Name2-amino-5-(2-chloroacetyl)-4-methoxybenzonitrile
SMILESCOc1cc(N)c(C#N)cc1C(=O)CCl
InChIInChI=1S/C10H9ClN2O2/c1-15-10-3-8(13)6(5-12)2-7(10)9(14)4-11/h2-3H,4,13H2,1H3
InChIKeyYWWZQBYJQYPFEB-UHFFFAOYSA-N
XLogP1.57
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-5-(2-chloroacetyl)-4-methoxybenzonitrile 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

4-(2-chloroacetyl)-2-iodo-5-methoxybenzonitrile
CID 171025443
2-amino-4-(2-chloroacetyl)-5-methylbenzonitrile
CID 171013585
4,5-diamino-2-(2-chloroacetyl)benzonitrile
CID 171012333
2-chloro-1-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 82048758
4-amino-2-chloro-5-(2-chloroacetyl)benzonitrile
CID 171017962
5-amino-4-(2-chloroacetyl)-2-methylbenzonitrile
CID 171013121
2-chloro-1-(5-chloro-2,4-dimethoxyphenyl)ethanone
CID 82050544
4-(chloromethyl)-5-cyano-2-methoxybenzoic acid
CID 131530337
2,4-diamino-5-methoxybenzonitrile
CID 171011985
3-(2-chloroacetyl)-5-iodo-2-methoxybenzonitrile
CID 171025598
2-amino-4-chloro-5-methoxybenzonitrile
CID 130139412
2-amino-5-iodo-4-methoxybenzonitrile
CID 163342952

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(2-chloroacetyl)-4-methoxybenzonitrile?
The IUPAC name of 2-amino-5-(2-chloroacetyl)-4-methoxybenzonitrile (CID 171013240) is 2-amino-5-(2-chloroacetyl)-4-methoxybenzonitrile.
What is the SMILES notation for 2-amino-5-(2-chloroacetyl)-4-methoxybenzonitrile?
The canonical SMILES for 2-amino-5-(2-chloroacetyl)-4-methoxybenzonitrile is COc1cc(N)c(C#N)cc1C(=O)CCl.
What is the InChIKey of 2-amino-5-(2-chloroacetyl)-4-methoxybenzonitrile?
The InChIKey is YWWZQBYJQYPFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2/c1-15-10-3-8(13)6(5-12)2-7(10)9(14)4-11/h2-3H,4,13H2,1H3.
What are the key properties of 2-amino-5-(2-chloroacetyl)-4-methoxybenzonitrile?
2-amino-5-(2-chloroacetyl)-4-methoxybenzonitrile has a molecular weight of 224.65 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(2-chloroacetyl)-4-methoxybenzonitrile is sourced from PubChem (CID 171013240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).