2-bromobut-2-enedinitrile

C4HBrN2 — CID 57048227

IUPAC2-bromobut-2-enedinitrile
SMILESN#CC=C(Br)C#N
InChIInChI=1S/C4HBrN2/c5-4(3-7)1-2-6/h1H
InChIKeySCOVCVNURFOLTQ-UHFFFAOYSA-N
MW156.97 g/mol
LogP1.31
Rot. Bonds

About 2-bromobut-2-enedinitrile

2-bromobut-2-enedinitrile (PubChem CID 57048227) has the molecular formula C4HBrN2 and a molecular weight of 156.97 g/mol. Its IUPAC name is 2-bromobut-2-enedinitrile.

Molecular Properties

Compound Name2-bromobut-2-enedinitrile
PubChem CID57048227
Molecular FormulaC4HBrN2
Molecular Weight156.97 g/mol
Exact Mass155.93
IUPAC Name2-bromobut-2-enedinitrile
SMILESN#CC=C(Br)C#N
InChIInChI=1S/C4HBrN2/c5-4(3-7)1-2-6/h1H
InChIKeySCOVCVNURFOLTQ-UHFFFAOYSA-N
XLogP1.31
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.97
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-bromobut-2-enedinitrile?
The IUPAC name of 2-bromobut-2-enedinitrile (CID 57048227) is 2-bromobut-2-enedinitrile.
What is the SMILES notation for 2-bromobut-2-enedinitrile?
The canonical SMILES for 2-bromobut-2-enedinitrile is N#CC=C(Br)C#N.
What is the InChIKey of 2-bromobut-2-enedinitrile?
The InChIKey is SCOVCVNURFOLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HBrN2/c5-4(3-7)1-2-6/h1H.
What are the key properties of 2-bromobut-2-enedinitrile?
2-bromobut-2-enedinitrile has a molecular weight of 156.97 g/mol, XLogP of 1.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromobut-2-enedinitrile is sourced from PubChem (CID 57048227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).