2-benzoyl-3-chloro-3-phenylpropanenitrile

C16H12ClNO — CID 135049757

IUPAC2-benzoyl-3-chloro-3-phenylpropanenitrile
SMILESN#CC(C(=O)c1ccccc1)C(Cl)c1ccccc1
InChIInChI=1S/C16H12ClNO/c17-15(12-7-3-1-4-8-12)14(11-18)16(19)13-9-5-2-6-10-13/h1-10,14-15H
InChIKeyPHWMBDNOUVYMNR-UHFFFAOYSA-N
MW269.73 g/mol
LogP3.99
Rot. Bonds4

About 2-benzoyl-3-chloro-3-phenylpropanenitrile

2-benzoyl-3-chloro-3-phenylpropanenitrile (PubChem CID 135049757) has the molecular formula C16H12ClNO and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-benzoyl-3-chloro-3-phenylpropanenitrile.

Molecular Properties

Compound Name2-benzoyl-3-chloro-3-phenylpropanenitrile
PubChem CID135049757
Molecular FormulaC16H12ClNO
Molecular Weight269.73 g/mol
Exact Mass269.06
IUPAC Name2-benzoyl-3-chloro-3-phenylpropanenitrile
SMILESN#CC(C(=O)c1ccccc1)C(Cl)c1ccccc1
InChIInChI=1S/C16H12ClNO/c17-15(12-7-3-1-4-8-12)14(11-18)16(19)13-9-5-2-6-10-13/h1-10,14-15H
InChIKeyPHWMBDNOUVYMNR-UHFFFAOYSA-N
XLogP3.99
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.99
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 2-benzoyl-3-chloro-3-phenylpropanenitrile?
The IUPAC name of 2-benzoyl-3-chloro-3-phenylpropanenitrile (CID 135049757) is 2-benzoyl-3-chloro-3-phenylpropanenitrile.
What is the SMILES notation for 2-benzoyl-3-chloro-3-phenylpropanenitrile?
The canonical SMILES for 2-benzoyl-3-chloro-3-phenylpropanenitrile is N#CC(C(=O)c1ccccc1)C(Cl)c1ccccc1.
What is the InChIKey of 2-benzoyl-3-chloro-3-phenylpropanenitrile?
The InChIKey is PHWMBDNOUVYMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO/c17-15(12-7-3-1-4-8-12)14(11-18)16(19)13-9-5-2-6-10-13/h1-10,14-15H.
What are the key properties of 2-benzoyl-3-chloro-3-phenylpropanenitrile?
2-benzoyl-3-chloro-3-phenylpropanenitrile has a molecular weight of 269.73 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-3-chloro-3-phenylpropanenitrile is sourced from PubChem (CID 135049757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).