2-bromobenzoyl cyanide

C8H4BrNO — CID 12969202

IUPAC2-bromobenzoyl cyanide
SMILESN#CC(=O)c1ccccc1Br
InChIInChI=1S/C8H4BrNO/c9-7-4-2-1-3-6(7)8(11)5-10/h1-4H
InChIKeyILFJVILOZNSZQQ-UHFFFAOYSA-N
MW210.03 g/mol
LogP2.16
Rot. Bonds1

About 2-bromobenzoyl cyanide

2-bromobenzoyl cyanide (PubChem CID 12969202) has the molecular formula C8H4BrNO and a molecular weight of 210.03 g/mol. Its IUPAC name is 2-bromobenzoyl cyanide.

Molecular Properties

Compound Name2-bromobenzoyl cyanide
PubChem CID12969202
Molecular FormulaC8H4BrNO
Molecular Weight210.03 g/mol
Exact Mass208.95
IUPAC Name2-bromobenzoyl cyanide
SMILESN#CC(=O)c1ccccc1Br
InChIInChI=1S/C8H4BrNO/c9-7-4-2-1-3-6(7)8(11)5-10/h1-4H
InChIKeyILFJVILOZNSZQQ-UHFFFAOYSA-N
XLogP2.16
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.03
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromobenzoyl cyanide?
The IUPAC name of 2-bromobenzoyl cyanide (CID 12969202) is 2-bromobenzoyl cyanide.
What is the SMILES notation for 2-bromobenzoyl cyanide?
The canonical SMILES for 2-bromobenzoyl cyanide is N#CC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromobenzoyl cyanide?
The InChIKey is ILFJVILOZNSZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrNO/c9-7-4-2-1-3-6(7)8(11)5-10/h1-4H.
What are the key properties of 2-bromobenzoyl cyanide?
2-bromobenzoyl cyanide has a molecular weight of 210.03 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromobenzoyl cyanide is sourced from PubChem (CID 12969202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).