3-bromo-2-chloroprop-2-enenitrile

C3HBrClN — CID 54324787

IUPAC3-bromo-2-chloroprop-2-enenitrile
SMILESN#CC(Cl)=CBr
InChIInChI=1S/C3HBrClN/c4-1-3(5)2-6/h1H
InChIKeySUDNWPTWFRMIMY-UHFFFAOYSA-N
MW166.41 g/mol
LogP1.99
Rot. Bonds

About 3-bromo-2-chloroprop-2-enenitrile

3-bromo-2-chloroprop-2-enenitrile (PubChem CID 54324787) has the molecular formula C3HBrClN and a molecular weight of 166.41 g/mol. Its IUPAC name is 3-bromo-2-chloroprop-2-enenitrile.

Molecular Properties

Compound Name3-bromo-2-chloroprop-2-enenitrile
PubChem CID54324787
Molecular FormulaC3HBrClN
Molecular Weight166.41 g/mol
Exact Mass164.90
IUPAC Name3-bromo-2-chloroprop-2-enenitrile
SMILESN#CC(Cl)=CBr
InChIInChI=1S/C3HBrClN/c4-1-3(5)2-6/h1H
InChIKeySUDNWPTWFRMIMY-UHFFFAOYSA-N
XLogP1.99
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.41
LogP ≤ 51.99
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 3-bromo-2-chloroprop-2-enenitrile?
The IUPAC name of 3-bromo-2-chloroprop-2-enenitrile (CID 54324787) is 3-bromo-2-chloroprop-2-enenitrile.
What is the SMILES notation for 3-bromo-2-chloroprop-2-enenitrile?
The canonical SMILES for 3-bromo-2-chloroprop-2-enenitrile is N#CC(Cl)=CBr.
What is the InChIKey of 3-bromo-2-chloroprop-2-enenitrile?
The InChIKey is SUDNWPTWFRMIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HBrClN/c4-1-3(5)2-6/h1H.
What are the key properties of 3-bromo-2-chloroprop-2-enenitrile?
3-bromo-2-chloroprop-2-enenitrile has a molecular weight of 166.41 g/mol, XLogP of 1.99, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloroprop-2-enenitrile is sourced from PubChem (CID 54324787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).