2-(4-amino-2-chloro-5-methylphenyl)acetonitrile

C9H9ClN2 — CID 131368499

IUPAC2-(4-amino-2-chloro-5-methylphenyl)acetonitrile
SMILESCc1cc(CC#N)c(Cl)cc1N
InChIInChI=1S/C9H9ClN2/c1-6-4-7(2-3-11)8(10)5-9(6)12/h4-5H,2,12H2,1H3
InChIKeyOXFOSQJDGDJCMZ-UHFFFAOYSA-N
MW180.64 g/mol
LogP2.30
Rot. Bonds1

About 2-(4-amino-2-chloro-5-methylphenyl)acetonitrile

2-(4-amino-2-chloro-5-methylphenyl)acetonitrile (PubChem CID 131368499) has the molecular formula C9H9ClN2 and a molecular weight of 180.64 g/mol. Its IUPAC name is 2-(4-amino-2-chloro-5-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-amino-2-chloro-5-methylphenyl)acetonitrile
PubChem CID131368499
Molecular FormulaC9H9ClN2
Molecular Weight180.64 g/mol
Exact Mass180.05
IUPAC Name2-(4-amino-2-chloro-5-methylphenyl)acetonitrile
SMILESCc1cc(CC#N)c(Cl)cc1N
InChIInChI=1S/C9H9ClN2/c1-6-4-7(2-3-11)8(10)5-9(6)12/h4-5H,2,12H2,1H3
InChIKeyOXFOSQJDGDJCMZ-UHFFFAOYSA-N
XLogP2.30
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.64
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-2-bromo-5-methylphenyl)acetonitrile
CID 131271639
4-[(4-amino-2-chloro-5-methylphenyl)methyl]-5-chloro-2-methylaniline
CID 14178169
2-(5-bromo-2-chloro-4-methylphenyl)acetonitrile
CID 131491590
2-(2-chloro-5-methoxy-4-methylphenyl)acetonitrile
CID 84773814
2-(2-bromo-5-chloro-4-methylphenyl)acetonitrile
CID 131590778
2-(2,5-dichloro-4-fluorophenyl)acetonitrile
CID 84777673
2-(2,4-dichloro-5-fluorophenyl)acetonitrile
CID 2774021
2-(4-amino-2-chloro-5-methylphenyl)-N,N-dimethylacetamide
CID 130276926
2-(4-chloro-5-iodo-2-methylphenyl)acetonitrile
CID 171004334
4-(4-amino-2-chloro-5-methylphenyl)-5-chloro-2-methylaniline
CID 19845090
2-(5-chloro-2-methyl-1H-indol-6-yl)acetonitrile
CID 84778135
2-(4-amino-5-methyl-2-pyridinyl)acetonitrile
CID 118851159

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-chloro-5-methylphenyl)acetonitrile?
The IUPAC name of 2-(4-amino-2-chloro-5-methylphenyl)acetonitrile (CID 131368499) is 2-(4-amino-2-chloro-5-methylphenyl)acetonitrile.
What is the SMILES notation for 2-(4-amino-2-chloro-5-methylphenyl)acetonitrile?
The canonical SMILES for 2-(4-amino-2-chloro-5-methylphenyl)acetonitrile is Cc1cc(CC#N)c(Cl)cc1N.
What is the InChIKey of 2-(4-amino-2-chloro-5-methylphenyl)acetonitrile?
The InChIKey is OXFOSQJDGDJCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2/c1-6-4-7(2-3-11)8(10)5-9(6)12/h4-5H,2,12H2,1H3.
What are the key properties of 2-(4-amino-2-chloro-5-methylphenyl)acetonitrile?
2-(4-amino-2-chloro-5-methylphenyl)acetonitrile has a molecular weight of 180.64 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-chloro-5-methylphenyl)acetonitrile is sourced from PubChem (CID 131368499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).