2-(2-chloro-4-formylphenyl)acetonitrile

C9H6ClNO — CID 164915291

IUPAC2-(2-chloro-4-formylphenyl)acetonitrile
SMILESN#CCc1ccc(C=O)cc1Cl
InChIInChI=1S/C9H6ClNO/c10-9-5-7(6-12)1-2-8(9)3-4-11/h1-2,5-6H,3H2
InChIKeyFBPASOROAYGZRD-UHFFFAOYSA-N
MW179.61 g/mol
LogP2.22
Rot. Bonds2

About 2-(2-chloro-4-formylphenyl)acetonitrile

2-(2-chloro-4-formylphenyl)acetonitrile (PubChem CID 164915291) has the molecular formula C9H6ClNO and a molecular weight of 179.61 g/mol. Its IUPAC name is 2-(2-chloro-4-formylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-chloro-4-formylphenyl)acetonitrile
PubChem CID164915291
Molecular FormulaC9H6ClNO
Molecular Weight179.61 g/mol
Exact Mass179.01
IUPAC Name2-(2-chloro-4-formylphenyl)acetonitrile
SMILESN#CCc1ccc(C=O)cc1Cl
InChIInChI=1S/C9H6ClNO/c10-9-5-7(6-12)1-2-8(9)3-4-11/h1-2,5-6H,3H2
InChIKeyFBPASOROAYGZRD-UHFFFAOYSA-N
XLogP2.22
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.61
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-formylphenyl)acetonitrile?
The IUPAC name of 2-(2-chloro-4-formylphenyl)acetonitrile (CID 164915291) is 2-(2-chloro-4-formylphenyl)acetonitrile.
What is the SMILES notation for 2-(2-chloro-4-formylphenyl)acetonitrile?
The canonical SMILES for 2-(2-chloro-4-formylphenyl)acetonitrile is N#CCc1ccc(C=O)cc1Cl.
What is the InChIKey of 2-(2-chloro-4-formylphenyl)acetonitrile?
The InChIKey is FBPASOROAYGZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO/c10-9-5-7(6-12)1-2-8(9)3-4-11/h1-2,5-6H,3H2.
What are the key properties of 2-(2-chloro-4-formylphenyl)acetonitrile?
2-(2-chloro-4-formylphenyl)acetonitrile has a molecular weight of 179.61 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-formylphenyl)acetonitrile is sourced from PubChem (CID 164915291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).