4-(2,2-dichloroacetyl)benzonitrile

C9H5Cl2NO — CID 13089846

IUPAC4-(2,2-dichloroacetyl)benzonitrile
SMILESN#Cc1ccc(C(=O)C(Cl)Cl)cc1
InChIInChI=1S/C9H5Cl2NO/c10-9(11)8(13)7-3-1-6(5-12)2-4-7/h1-4,9H
InChIKeyKTCJAWOFJOTICS-UHFFFAOYSA-N
MW214.05 g/mol
LogP2.54
Rot. Bonds2

About 4-(2,2-dichloroacetyl)benzonitrile

4-(2,2-dichloroacetyl)benzonitrile (PubChem CID 13089846) has the molecular formula C9H5Cl2NO and a molecular weight of 214.05 g/mol. Its IUPAC name is 4-(2,2-dichloroacetyl)benzonitrile.

Molecular Properties

Compound Name4-(2,2-dichloroacetyl)benzonitrile
PubChem CID13089846
Molecular FormulaC9H5Cl2NO
Molecular Weight214.05 g/mol
Exact Mass212.97
IUPAC Name4-(2,2-dichloroacetyl)benzonitrile
SMILESN#Cc1ccc(C(=O)C(Cl)Cl)cc1
InChIInChI=1S/C9H5Cl2NO/c10-9(11)8(13)7-3-1-6(5-12)2-4-7/h1-4,9H
InChIKeyKTCJAWOFJOTICS-UHFFFAOYSA-N
XLogP2.54
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.05
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dichloroacetyl)benzonitrile?
The IUPAC name of 4-(2,2-dichloroacetyl)benzonitrile (CID 13089846) is 4-(2,2-dichloroacetyl)benzonitrile.
What is the SMILES notation for 4-(2,2-dichloroacetyl)benzonitrile?
The canonical SMILES for 4-(2,2-dichloroacetyl)benzonitrile is N#Cc1ccc(C(=O)C(Cl)Cl)cc1.
What is the InChIKey of 4-(2,2-dichloroacetyl)benzonitrile?
The InChIKey is KTCJAWOFJOTICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2NO/c10-9(11)8(13)7-3-1-6(5-12)2-4-7/h1-4,9H.
What are the key properties of 4-(2,2-dichloroacetyl)benzonitrile?
4-(2,2-dichloroacetyl)benzonitrile has a molecular weight of 214.05 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dichloroacetyl)benzonitrile is sourced from PubChem (CID 13089846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).