(E)-2-(4-bromophenyl)-3-(2-methoxyphenyl)prop-2-enenitrile

C16H12BrNO — CID 853941

IUPAC(E)-2-(4-bromophenyl)-3-(2-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccccc1/C=C(/C#N)c1ccc(Br)cc1
InChIInChI=1S/C16H12BrNO/c1-19-16-5-3-2-4-13(16)10-14(11-18)12-6-8-15(17)9-7-12/h2-10H,1H3/b14-10-
InChIKeyLRMRFFDJGHFZOL-UVTDQMKNSA-N
MW314.18 g/mol
LogP4.52
Rot. Bonds3

About (E)-2-(4-bromophenyl)-3-(2-methoxyphenyl)prop-2-enenitrile

(E)-2-(4-bromophenyl)-3-(2-methoxyphenyl)prop-2-enenitrile (PubChem CID 853941) has the molecular formula C16H12BrNO and a molecular weight of 314.18 g/mol. Its IUPAC name is (E)-2-(4-bromophenyl)-3-(2-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-bromophenyl)-3-(2-methoxyphenyl)prop-2-enenitrile
PubChem CID853941
Molecular FormulaC16H12BrNO
Molecular Weight314.18 g/mol
Exact Mass313.01
IUPAC Name(E)-2-(4-bromophenyl)-3-(2-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccccc1/C=C(/C#N)c1ccc(Br)cc1
InChIInChI=1S/C16H12BrNO/c1-19-16-5-3-2-4-13(16)10-14(11-18)12-6-8-15(17)9-7-12/h2-10H,1H3/b14-10-
InChIKeyLRMRFFDJGHFZOL-UVTDQMKNSA-N
XLogP4.52
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-2-(4-bromophenyl)-3-(2-methoxyphenyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-bromophenyl)-3-(2-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-bromophenyl)-3-(2-methoxyphenyl)prop-2-enenitrile (CID 853941) is (E)-2-(4-bromophenyl)-3-(2-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-bromophenyl)-3-(2-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-bromophenyl)-3-(2-methoxyphenyl)prop-2-enenitrile is COc1ccccc1/C=C(/C#N)c1ccc(Br)cc1.
What is the InChIKey of (E)-2-(4-bromophenyl)-3-(2-methoxyphenyl)prop-2-enenitrile?
The InChIKey is LRMRFFDJGHFZOL-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H12BrNO/c1-19-16-5-3-2-4-13(16)10-14(11-18)12-6-8-15(17)9-7-12/h2-10H,1H3/b14-10-.
What are the key properties of (E)-2-(4-bromophenyl)-3-(2-methoxyphenyl)prop-2-enenitrile?
(E)-2-(4-bromophenyl)-3-(2-methoxyphenyl)prop-2-enenitrile has a molecular weight of 314.18 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-bromophenyl)-3-(2-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 853941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).