2-bromopenta-2,3-dienenitrile

C5H4BrN — CID 174802080

IUPAC2-bromopenta-2,3-dienenitrile
SMILESCC=C=C(Br)C#N
InChIInChI=1S/C5H4BrN/c1-2-3-5(6)4-7/h2H,1H3
InChIKeyFBCCJQTUCHMXLR-UHFFFAOYSA-N
MW158.00 g/mol
LogP1.96
Rot. Bonds

About 2-bromopenta-2,3-dienenitrile

2-bromopenta-2,3-dienenitrile (PubChem CID 174802080) has the molecular formula C5H4BrN and a molecular weight of 158.00 g/mol. Its IUPAC name is 2-bromopenta-2,3-dienenitrile.

Molecular Properties

Compound Name2-bromopenta-2,3-dienenitrile
PubChem CID174802080
Molecular FormulaC5H4BrN
Molecular Weight158.00 g/mol
Exact Mass156.95
IUPAC Name2-bromopenta-2,3-dienenitrile
SMILESCC=C=C(Br)C#N
InChIInChI=1S/C5H4BrN/c1-2-3-5(6)4-7/h2H,1H3
InChIKeyFBCCJQTUCHMXLR-UHFFFAOYSA-N
XLogP1.96
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.00
LogP ≤ 51.96
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-bromopenta-2,3-dienenitrile?
The IUPAC name of 2-bromopenta-2,3-dienenitrile (CID 174802080) is 2-bromopenta-2,3-dienenitrile.
What is the SMILES notation for 2-bromopenta-2,3-dienenitrile?
The canonical SMILES for 2-bromopenta-2,3-dienenitrile is CC=C=C(Br)C#N.
What is the InChIKey of 2-bromopenta-2,3-dienenitrile?
The InChIKey is FBCCJQTUCHMXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrN/c1-2-3-5(6)4-7/h2H,1H3.
What are the key properties of 2-bromopenta-2,3-dienenitrile?
2-bromopenta-2,3-dienenitrile has a molecular weight of 158.00 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopenta-2,3-dienenitrile is sourced from PubChem (CID 174802080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).