(E)-2-benzoyl-3-(3-chlorophenyl)prop-2-enenitrile

C16H10ClNO — CID 5388642

IUPAC(E)-2-benzoyl-3-(3-chlorophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cccc(Cl)c1)C(=O)c1ccccc1
InChIInChI=1S/C16H10ClNO/c17-15-8-4-5-12(10-15)9-14(11-18)16(19)13-6-2-1-3-7-13/h1-10H/b14-9+
InChIKeyXEINMLXWTSFILX-NTEUORMPSA-N
MW267.72 g/mol
LogP4.13
Rot. Bonds3

About (E)-2-benzoyl-3-(3-chlorophenyl)prop-2-enenitrile

(E)-2-benzoyl-3-(3-chlorophenyl)prop-2-enenitrile (PubChem CID 5388642) has the molecular formula C16H10ClNO and a molecular weight of 267.72 g/mol. Its IUPAC name is (E)-2-benzoyl-3-(3-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-benzoyl-3-(3-chlorophenyl)prop-2-enenitrile
PubChem CID5388642
Molecular FormulaC16H10ClNO
Molecular Weight267.72 g/mol
Exact Mass267.05
IUPAC Name(E)-2-benzoyl-3-(3-chlorophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cccc(Cl)c1)C(=O)c1ccccc1
InChIInChI=1S/C16H10ClNO/c17-15-8-4-5-12(10-15)9-14(11-18)16(19)13-6-2-1-3-7-13/h1-10H/b14-9+
InChIKeyXEINMLXWTSFILX-NTEUORMPSA-N
XLogP4.13
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-benzoyl-3-(3-chlorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-benzoyl-3-(3-chlorophenyl)prop-2-enenitrile (CID 5388642) is (E)-2-benzoyl-3-(3-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-benzoyl-3-(3-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-benzoyl-3-(3-chlorophenyl)prop-2-enenitrile is N#C/C(=C\c1cccc(Cl)c1)C(=O)c1ccccc1.
What is the InChIKey of (E)-2-benzoyl-3-(3-chlorophenyl)prop-2-enenitrile?
The InChIKey is XEINMLXWTSFILX-NTEUORMPSA-N. The full InChI is InChI=1S/C16H10ClNO/c17-15-8-4-5-12(10-15)9-14(11-18)16(19)13-6-2-1-3-7-13/h1-10H/b14-9+.
What are the key properties of (E)-2-benzoyl-3-(3-chlorophenyl)prop-2-enenitrile?
(E)-2-benzoyl-3-(3-chlorophenyl)prop-2-enenitrile has a molecular weight of 267.72 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzoyl-3-(3-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 5388642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).