2-(4-chloroanilino)propanenitrile

C9H9ClN2 — CID 60987659

IUPAC2-(4-chloroanilino)propanenitrile
SMILESCC(C#N)Nc1ccc(Cl)cc1
InChIInChI=1S/C9H9ClN2/c1-7(6-11)12-9-4-2-8(10)3-5-9/h2-5,7,12H,1H3
InChIKeyCPVVCMJTNOXQBI-UHFFFAOYSA-N
MW180.64 g/mol
LogP2.66
Rot. Bonds2

About 2-(4-chloroanilino)propanenitrile

2-(4-chloroanilino)propanenitrile (PubChem CID 60987659) has the molecular formula C9H9ClN2 and a molecular weight of 180.64 g/mol. Its IUPAC name is 2-(4-chloroanilino)propanenitrile.

Molecular Properties

Compound Name2-(4-chloroanilino)propanenitrile
PubChem CID60987659
Molecular FormulaC9H9ClN2
Molecular Weight180.64 g/mol
Exact Mass180.05
IUPAC Name2-(4-chloroanilino)propanenitrile
SMILESCC(C#N)Nc1ccc(Cl)cc1
InChIInChI=1S/C9H9ClN2/c1-7(6-11)12-9-4-2-8(10)3-5-9/h2-5,7,12H,1H3
InChIKeyCPVVCMJTNOXQBI-UHFFFAOYSA-N
XLogP2.66
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.64
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)propanenitrile?
The IUPAC name of 2-(4-chloroanilino)propanenitrile (CID 60987659) is 2-(4-chloroanilino)propanenitrile.
What is the SMILES notation for 2-(4-chloroanilino)propanenitrile?
The canonical SMILES for 2-(4-chloroanilino)propanenitrile is CC(C#N)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chloroanilino)propanenitrile?
The InChIKey is CPVVCMJTNOXQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2/c1-7(6-11)12-9-4-2-8(10)3-5-9/h2-5,7,12H,1H3.
What are the key properties of 2-(4-chloroanilino)propanenitrile?
2-(4-chloroanilino)propanenitrile has a molecular weight of 180.64 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)propanenitrile is sourced from PubChem (CID 60987659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).