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

C16H10BrNO — CID 6061570

IUPAC(E)-2-benzoyl-3-(2-bromophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1Br)C(=O)c1ccccc1
InChIInChI=1S/C16H10BrNO/c17-15-9-5-4-8-13(15)10-14(11-18)16(19)12-6-2-1-3-7-12/h1-10H/b14-10+
InChIKeyIFOCECLBVDYQHT-GXDHUFHOSA-N
MW312.17 g/mol
LogP4.24
Rot. Bonds3

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

(E)-2-benzoyl-3-(2-bromophenyl)prop-2-enenitrile (PubChem CID 6061570) has the molecular formula C16H10BrNO and a molecular weight of 312.17 g/mol. Its IUPAC name is (E)-2-benzoyl-3-(2-bromophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-benzoyl-3-(2-bromophenyl)prop-2-enenitrile
PubChem CID6061570
Molecular FormulaC16H10BrNO
Molecular Weight312.17 g/mol
Exact Mass310.99
IUPAC Name(E)-2-benzoyl-3-(2-bromophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1Br)C(=O)c1ccccc1
InChIInChI=1S/C16H10BrNO/c17-15-9-5-4-8-13(15)10-14(11-18)16(19)12-6-2-1-3-7-12/h1-10H/b14-10+
InChIKeyIFOCECLBVDYQHT-GXDHUFHOSA-N
XLogP4.24
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 54.24
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-(2-bromophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-benzoyl-3-(2-bromophenyl)prop-2-enenitrile (CID 6061570) is (E)-2-benzoyl-3-(2-bromophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-benzoyl-3-(2-bromophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-benzoyl-3-(2-bromophenyl)prop-2-enenitrile is N#C/C(=C\c1ccccc1Br)C(=O)c1ccccc1.
What is the InChIKey of (E)-2-benzoyl-3-(2-bromophenyl)prop-2-enenitrile?
The InChIKey is IFOCECLBVDYQHT-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H10BrNO/c17-15-9-5-4-8-13(15)10-14(11-18)16(19)12-6-2-1-3-7-12/h1-10H/b14-10+.
What are the key properties of (E)-2-benzoyl-3-(2-bromophenyl)prop-2-enenitrile?
(E)-2-benzoyl-3-(2-bromophenyl)prop-2-enenitrile has a molecular weight of 312.17 g/mol, XLogP of 4.24, 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-(2-bromophenyl)prop-2-enenitrile is sourced from PubChem (CID 6061570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).