2-bromoprop-2-enoyl cyanide

C4H2BrNO — CID 45119148

IUPAC2-bromoprop-2-enoyl cyanide
SMILESC=C(Br)C(=O)C#N
InChIInChI=1S/C4H2BrNO/c1-3(5)4(7)2-6/h1H2
InChIKeyKRXXZODJRBKWFO-UHFFFAOYSA-N
MW159.97 g/mol
LogP0.99
Rot. Bonds1

About 2-bromoprop-2-enoyl cyanide

2-bromoprop-2-enoyl cyanide (PubChem CID 45119148) has the molecular formula C4H2BrNO and a molecular weight of 159.97 g/mol. Its IUPAC name is 2-bromoprop-2-enoyl cyanide.

Molecular Properties

Compound Name2-bromoprop-2-enoyl cyanide
PubChem CID45119148
Molecular FormulaC4H2BrNO
Molecular Weight159.97 g/mol
Exact Mass158.93
IUPAC Name2-bromoprop-2-enoyl cyanide
SMILESC=C(Br)C(=O)C#N
InChIInChI=1S/C4H2BrNO/c1-3(5)4(7)2-6/h1H2
InChIKeyKRXXZODJRBKWFO-UHFFFAOYSA-N
XLogP0.99
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.97
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromoprop-2-enoyl cyanide?
The IUPAC name of 2-bromoprop-2-enoyl cyanide (CID 45119148) is 2-bromoprop-2-enoyl cyanide.
What is the SMILES notation for 2-bromoprop-2-enoyl cyanide?
The canonical SMILES for 2-bromoprop-2-enoyl cyanide is C=C(Br)C(=O)C#N.
What is the InChIKey of 2-bromoprop-2-enoyl cyanide?
The InChIKey is KRXXZODJRBKWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2BrNO/c1-3(5)4(7)2-6/h1H2.
What are the key properties of 2-bromoprop-2-enoyl cyanide?
2-bromoprop-2-enoyl cyanide has a molecular weight of 159.97 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoprop-2-enoyl cyanide is sourced from PubChem (CID 45119148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).