2-(4-amino-3-chlorophenyl)acetonitrile

C8H7ClN2 — CID 18621878

IUPAC2-(4-amino-3-chlorophenyl)acetonitrile
SMILESN#CCc1ccc(N)c(Cl)c1
InChIInChI=1S/C8H7ClN2/c9-7-5-6(3-4-10)1-2-8(7)11/h1-2,5H,3,11H2
InChIKeyUJOMOYNESLBIEW-UHFFFAOYSA-N
MW166.61 g/mol
LogP1.99
Rot. Bonds1

About 2-(4-amino-3-chlorophenyl)acetonitrile

2-(4-amino-3-chlorophenyl)acetonitrile (PubChem CID 18621878) has the molecular formula C8H7ClN2 and a molecular weight of 166.61 g/mol. Its IUPAC name is 2-(4-amino-3-chlorophenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-amino-3-chlorophenyl)acetonitrile
PubChem CID18621878
Molecular FormulaC8H7ClN2
Molecular Weight166.61 g/mol
Exact Mass166.03
IUPAC Name2-(4-amino-3-chlorophenyl)acetonitrile
SMILESN#CCc1ccc(N)c(Cl)c1
InChIInChI=1S/C8H7ClN2/c9-7-5-6(3-4-10)1-2-8(7)11/h1-2,5H,3,11H2
InChIKeyUJOMOYNESLBIEW-UHFFFAOYSA-N
XLogP1.99
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.61
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-chlorophenyl)acetonitrile?
The IUPAC name of 2-(4-amino-3-chlorophenyl)acetonitrile (CID 18621878) is 2-(4-amino-3-chlorophenyl)acetonitrile.
What is the SMILES notation for 2-(4-amino-3-chlorophenyl)acetonitrile?
The canonical SMILES for 2-(4-amino-3-chlorophenyl)acetonitrile is N#CCc1ccc(N)c(Cl)c1.
What is the InChIKey of 2-(4-amino-3-chlorophenyl)acetonitrile?
The InChIKey is UJOMOYNESLBIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2/c9-7-5-6(3-4-10)1-2-8(7)11/h1-2,5H,3,11H2.
What are the key properties of 2-(4-amino-3-chlorophenyl)acetonitrile?
2-(4-amino-3-chlorophenyl)acetonitrile has a molecular weight of 166.61 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-chlorophenyl)acetonitrile is sourced from PubChem (CID 18621878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).