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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Related Compounds

(2Z,4E)-2-bromohexa-2,4-dienenitrile
CID 24851488
1-N,1-N,1-N',1-N'-tetramethylbuta-1,2-diene-1,1-diamine
CID 175244405
methane;oxalonitrile;prop-1-ene
CID 174445104
(2E,4E)-5-bromo-3-fluoro-2-(methylideneamino)hexa-2,4-dienenitrile
CID 167284948
(E)-2-bromo-4,4,4-trifluorobut-2-enenitrile
CID 11127274
(Z,4Z)-4-(2-bromoprop-2-enylidene)-3-fluoro-2-methylpent-2-enedinitrile
CID 146260017
2-bromobut-2-enedinitrile
CID 57048227
ethane;(E)-2-methylbut-2-enenitrile
CID 143019003
(Z)-2-iodobut-2-enenitrile
CID 10845441
4-ethylhexa-2,3-diene
CID 57110962
4,5-bis(prop-1-enyl)octa-2,3,5,6-tetraene
CID 123782366
4-ethenyl-5-methylhepta-2,3,5-triene
CID 123352008

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).