2-(2-amino-5-chloro-3-methoxyphenyl)acetonitrile

C9H9ClN2O — CID 54434705

IUPAC2-(2-amino-5-chloro-3-methoxyphenyl)acetonitrile
SMILESCOc1cc(Cl)cc(CC#N)c1N
InChIInChI=1S/C9H9ClN2O/c1-13-8-5-7(10)4-6(2-3-11)9(8)12/h4-5H,2,12H2,1H3
InChIKeyWJXNRGUBYOTKAY-UHFFFAOYSA-N
MW196.64 g/mol
LogP2.00
Rot. Bonds2

About 2-(2-amino-5-chloro-3-methoxyphenyl)acetonitrile

2-(2-amino-5-chloro-3-methoxyphenyl)acetonitrile (PubChem CID 54434705) has the molecular formula C9H9ClN2O and a molecular weight of 196.64 g/mol. Its IUPAC name is 2-(2-amino-5-chloro-3-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-amino-5-chloro-3-methoxyphenyl)acetonitrile
PubChem CID54434705
Molecular FormulaC9H9ClN2O
Molecular Weight196.64 g/mol
Exact Mass196.04
IUPAC Name2-(2-amino-5-chloro-3-methoxyphenyl)acetonitrile
SMILESCOc1cc(Cl)cc(CC#N)c1N
InChIInChI=1S/C9H9ClN2O/c1-13-8-5-7(10)4-6(2-3-11)9(8)12/h4-5H,2,12H2,1H3
InChIKeyWJXNRGUBYOTKAY-UHFFFAOYSA-N
XLogP2.00
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.64
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-amino-5-chloro-3-methoxyphenyl)acetonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-chloro-3-methoxyphenyl)acetonitrile?
The IUPAC name of 2-(2-amino-5-chloro-3-methoxyphenyl)acetonitrile (CID 54434705) is 2-(2-amino-5-chloro-3-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(2-amino-5-chloro-3-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-(2-amino-5-chloro-3-methoxyphenyl)acetonitrile is COc1cc(Cl)cc(CC#N)c1N.
What is the InChIKey of 2-(2-amino-5-chloro-3-methoxyphenyl)acetonitrile?
The InChIKey is WJXNRGUBYOTKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O/c1-13-8-5-7(10)4-6(2-3-11)9(8)12/h4-5H,2,12H2,1H3.
What are the key properties of 2-(2-amino-5-chloro-3-methoxyphenyl)acetonitrile?
2-(2-amino-5-chloro-3-methoxyphenyl)acetonitrile has a molecular weight of 196.64 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-chloro-3-methoxyphenyl)acetonitrile is sourced from PubChem (CID 54434705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).