2-(3-chloroanilino)acetonitrile

C8H7ClN2 — CID 12832555

IUPAC2-(3-chloroanilino)acetonitrile
SMILESN#CCNc1cccc(Cl)c1
InChIInChI=1S/C8H7ClN2/c9-7-2-1-3-8(6-7)11-5-4-10/h1-3,6,11H,5H2
InChIKeyGERRKLUTCVHRFL-UHFFFAOYSA-N
MW166.61 g/mol
LogP2.28
Rot. Bonds2

About 2-(3-chloroanilino)acetonitrile

2-(3-chloroanilino)acetonitrile (PubChem CID 12832555) has the molecular formula C8H7ClN2 and a molecular weight of 166.61 g/mol. Its IUPAC name is 2-(3-chloroanilino)acetonitrile.

Molecular Properties

Compound Name2-(3-chloroanilino)acetonitrile
PubChem CID12832555
Molecular FormulaC8H7ClN2
Molecular Weight166.61 g/mol
Exact Mass166.03
IUPAC Name2-(3-chloroanilino)acetonitrile
SMILESN#CCNc1cccc(Cl)c1
InChIInChI=1S/C8H7ClN2/c9-7-2-1-3-8(6-7)11-5-4-10/h1-3,6,11H,5H2
InChIKeyGERRKLUTCVHRFL-UHFFFAOYSA-N
XLogP2.28
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.61
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)acetonitrile?
The IUPAC name of 2-(3-chloroanilino)acetonitrile (CID 12832555) is 2-(3-chloroanilino)acetonitrile.
What is the SMILES notation for 2-(3-chloroanilino)acetonitrile?
The canonical SMILES for 2-(3-chloroanilino)acetonitrile is N#CCNc1cccc(Cl)c1.
What is the InChIKey of 2-(3-chloroanilino)acetonitrile?
The InChIKey is GERRKLUTCVHRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2/c9-7-2-1-3-8(6-7)11-5-4-10/h1-3,6,11H,5H2.
What are the key properties of 2-(3-chloroanilino)acetonitrile?
2-(3-chloroanilino)acetonitrile has a molecular weight of 166.61 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroanilino)acetonitrile is sourced from PubChem (CID 12832555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).