2-cyanobenzoyl bromide

C8H4BrNO — CID 154315508

IUPAC2-cyanobenzoyl bromide
SMILESN#Cc1ccccc1C(=O)Br
InChIInChI=1S/C8H4BrNO/c9-8(11)7-4-2-1-3-6(7)5-10/h1-4H
InChIKeyACSCLYGFDPNTCO-UHFFFAOYSA-N
MW210.03 g/mol
LogP2.09
Rot. Bonds1

About 2-cyanobenzoyl bromide

2-cyanobenzoyl bromide (PubChem CID 154315508) has the molecular formula C8H4BrNO and a molecular weight of 210.03 g/mol. Its IUPAC name is 2-cyanobenzoyl bromide.

Molecular Properties

Compound Name2-cyanobenzoyl bromide
PubChem CID154315508
Molecular FormulaC8H4BrNO
Molecular Weight210.03 g/mol
Exact Mass208.95
IUPAC Name2-cyanobenzoyl bromide
SMILESN#Cc1ccccc1C(=O)Br
InChIInChI=1S/C8H4BrNO/c9-8(11)7-4-2-1-3-6(7)5-10/h1-4H
InChIKeyACSCLYGFDPNTCO-UHFFFAOYSA-N
XLogP2.09
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 ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyanobenzoate
CID 6995029
tris(2-cyanobenzoate);indium(3+)
CID 22604626
2-cyano-N-hydroxybenzenecarboximidoyl bromide
CID 154461769
(1Z)-2-cyano-N-hydroxybenzenecarboximidoyl bromide
CID 87219282
cobalt(2+);2-cyanobenzamide;dichloride;hexahydrate
CID 67432245
2-(4-bromobutanoyl)benzonitrile
CID 146009980
3-(2-cyanophenyl)-3-phenylprop-2-enoic acid
CID 77288209
2-(2-carbonobromidoylbenzoyl)benzoyl bromide
CID 19862066
2-cyano-N-[6-[(2-cyanobenzoyl)amino]hexyl]benzamide
CID 19777006
acetic acid;benzene-1,2-dicarbonitrile;molecular nitrogen
CID 174519097
azane;benzene-1,2-dicarbonitrile
CID 141338892
benzene-1,2-dicarbonitrile;tetrahydrofluoride
CID 174356358

Frequently Asked Questions

What is the IUPAC name of 2-cyanobenzoyl bromide?
The IUPAC name of 2-cyanobenzoyl bromide (CID 154315508) is 2-cyanobenzoyl bromide.
What is the SMILES notation for 2-cyanobenzoyl bromide?
The canonical SMILES for 2-cyanobenzoyl bromide is N#Cc1ccccc1C(=O)Br.
What is the InChIKey of 2-cyanobenzoyl bromide?
The InChIKey is ACSCLYGFDPNTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrNO/c9-8(11)7-4-2-1-3-6(7)5-10/h1-4H.
What are the key properties of 2-cyanobenzoyl bromide?
2-cyanobenzoyl bromide has a molecular weight of 210.03 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanobenzoyl bromide is sourced from PubChem (CID 154315508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).