4-cyanobenzoyl bromide

C8H4BrNO — CID 22321969

IUPAC4-cyanobenzoyl bromide
SMILESN#Cc1ccc(C(=O)Br)cc1
InChIInChI=1S/C8H4BrNO/c9-8(11)7-3-1-6(5-10)2-4-7/h1-4H
InChIKeyUSTZLKAYDPJHOZ-UHFFFAOYSA-N
MW210.03 g/mol
LogP2.09
Rot. Bonds1

About 4-cyanobenzoyl bromide

4-cyanobenzoyl bromide (PubChem CID 22321969) has the molecular formula C8H4BrNO and a molecular weight of 210.03 g/mol. Its IUPAC name is 4-cyanobenzoyl bromide.

Molecular Properties

Compound Name4-cyanobenzoyl bromide
PubChem CID22321969
Molecular FormulaC8H4BrNO
Molecular Weight210.03 g/mol
Exact Mass208.95
IUPAC Name4-cyanobenzoyl bromide
SMILESN#Cc1ccc(C(=O)Br)cc1
InChIInChI=1S/C8H4BrNO/c9-8(11)7-3-1-6(5-10)2-4-7/h1-4H
InChIKeyUSTZLKAYDPJHOZ-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

4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
4-(2-bromopropanoyl)benzonitrile
CID 22563379
4-(4-cyanophenyl)-N-methylbenzamide
CID 130318851
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-cyano-N-methylsulfonylbenzamide
CID 47232721
4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
CID 143092432
N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide
CID 177456736
4-cyano-N-[6-[(4-cyanobenzoyl)amino]hexyl]benzamide
CID 137466862
4-cyano-N-[2-(4-cyanophenyl)-2-oxoethyl]benzamide
CID 10859192
N'-(4-tert-butylbenzoyl)-4-cyanobenzohydrazide
CID 7980032
4-[1,2-dichloro-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 139674424
2,3-bis(4-cyanobenzoyl)butanedioic acid
CID 101374827

Frequently Asked Questions

What is the IUPAC name of 4-cyanobenzoyl bromide?
The IUPAC name of 4-cyanobenzoyl bromide (CID 22321969) is 4-cyanobenzoyl bromide.
What is the SMILES notation for 4-cyanobenzoyl bromide?
The canonical SMILES for 4-cyanobenzoyl bromide is N#Cc1ccc(C(=O)Br)cc1.
What is the InChIKey of 4-cyanobenzoyl bromide?
The InChIKey is USTZLKAYDPJHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrNO/c9-8(11)7-3-1-6(5-10)2-4-7/h1-4H.
What are the key properties of 4-cyanobenzoyl bromide?
4-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 4-cyanobenzoyl bromide is sourced from PubChem (CID 22321969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).