3-(4-bromophenyl)-3-chloroprop-2-enenitrile

C9H5BrClN — CID 2757101

IUPAC3-(4-bromophenyl)-3-chloroprop-2-enenitrile
SMILESN#CC=C(Cl)c1ccc(Br)cc1
InChIInChI=1S/C9H5BrClN/c10-8-3-1-7(2-4-8)9(11)5-6-12/h1-5H
InChIKeyLDXSSEKZKTYYOQ-UHFFFAOYSA-N
MW242.50 g/mol
LogP3.55
Rot. Bonds1

About 3-(4-bromophenyl)-3-chloroprop-2-enenitrile

3-(4-bromophenyl)-3-chloroprop-2-enenitrile (PubChem CID 2757101) has the molecular formula C9H5BrClN and a molecular weight of 242.50 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-chloroprop-2-enenitrile.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-chloroprop-2-enenitrile
PubChem CID2757101
Molecular FormulaC9H5BrClN
Molecular Weight242.50 g/mol
Exact Mass240.93
IUPAC Name3-(4-bromophenyl)-3-chloroprop-2-enenitrile
SMILESN#CC=C(Cl)c1ccc(Br)cc1
InChIInChI=1S/C9H5BrClN/c10-8-3-1-7(2-4-8)9(11)5-6-12/h1-5H
InChIKeyLDXSSEKZKTYYOQ-UHFFFAOYSA-N
XLogP3.55
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.50
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-chloroprop-2-enenitrile?
The IUPAC name of 3-(4-bromophenyl)-3-chloroprop-2-enenitrile (CID 2757101) is 3-(4-bromophenyl)-3-chloroprop-2-enenitrile.
What is the SMILES notation for 3-(4-bromophenyl)-3-chloroprop-2-enenitrile?
The canonical SMILES for 3-(4-bromophenyl)-3-chloroprop-2-enenitrile is N#CC=C(Cl)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-3-chloroprop-2-enenitrile?
The InChIKey is LDXSSEKZKTYYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClN/c10-8-3-1-7(2-4-8)9(11)5-6-12/h1-5H.
What are the key properties of 3-(4-bromophenyl)-3-chloroprop-2-enenitrile?
3-(4-bromophenyl)-3-chloroprop-2-enenitrile has a molecular weight of 242.50 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-chloroprop-2-enenitrile is sourced from PubChem (CID 2757101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).