2-(4-bromophenyl)prop-2-enenitrile

C9H6BrN — CID 82077593

IUPAC2-(4-bromophenyl)prop-2-enenitrile
SMILESC=C(C#N)c1ccc(Br)cc1
InChIInChI=1S/C9H6BrN/c1-7(6-11)8-2-4-9(10)5-3-8/h2-5H,1H2
InChIKeyIWAHXBBCCFQDQC-UHFFFAOYSA-N
MW208.06 g/mol
LogP2.99
Rot. Bonds1

About 2-(4-bromophenyl)prop-2-enenitrile

2-(4-bromophenyl)prop-2-enenitrile (PubChem CID 82077593) has the molecular formula C9H6BrN and a molecular weight of 208.06 g/mol. Its IUPAC name is 2-(4-bromophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)prop-2-enenitrile
PubChem CID82077593
Molecular FormulaC9H6BrN
Molecular Weight208.06 g/mol
Exact Mass206.97
IUPAC Name2-(4-bromophenyl)prop-2-enenitrile
SMILESC=C(C#N)c1ccc(Br)cc1
InChIInChI=1S/C9H6BrN/c1-7(6-11)8-2-4-9(10)5-3-8/h2-5H,1H2
InChIKeyIWAHXBBCCFQDQC-UHFFFAOYSA-N
XLogP2.99
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.06
LogP ≤ 52.99
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 2-(4-bromophenyl)prop-2-enenitrile?
The IUPAC name of 2-(4-bromophenyl)prop-2-enenitrile (CID 82077593) is 2-(4-bromophenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(4-bromophenyl)prop-2-enenitrile?
The canonical SMILES for 2-(4-bromophenyl)prop-2-enenitrile is C=C(C#N)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)prop-2-enenitrile?
The InChIKey is IWAHXBBCCFQDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN/c1-7(6-11)8-2-4-9(10)5-3-8/h2-5H,1H2.
What are the key properties of 2-(4-bromophenyl)prop-2-enenitrile?
2-(4-bromophenyl)prop-2-enenitrile has a molecular weight of 208.06 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)prop-2-enenitrile is sourced from PubChem (CID 82077593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).