3-bromo-4-formylbenzonitrile

C8H4BrNO — CID 20510518

IUPAC3-bromo-4-formylbenzonitrile
SMILESN#Cc1ccc(C=O)c(Br)c1
InChIInChI=1S/C8H4BrNO/c9-8-3-6(4-10)1-2-7(8)5-11/h1-3,5H
InChIKeyADHKMYHLJHBOKB-UHFFFAOYSA-N
MW210.03 g/mol
LogP2.13
Rot. Bonds1

About 3-bromo-4-formylbenzonitrile

3-bromo-4-formylbenzonitrile (PubChem CID 20510518) has the molecular formula C8H4BrNO and a molecular weight of 210.03 g/mol. Its IUPAC name is 3-bromo-4-formylbenzonitrile.

Molecular Properties

Compound Name3-bromo-4-formylbenzonitrile
PubChem CID20510518
Molecular FormulaC8H4BrNO
Molecular Weight210.03 g/mol
Exact Mass208.95
IUPAC Name3-bromo-4-formylbenzonitrile
SMILESN#Cc1ccc(C=O)c(Br)c1
InChIInChI=1S/C8H4BrNO/c9-8-3-6(4-10)1-2-7(8)5-11/h1-3,5H
InChIKeyADHKMYHLJHBOKB-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-formyl-4-hydroxybenzonitrile
CID 11789350
5-cyano-2-formylbenzoic acid
CID 130827836
3-bromo-4-iodobenzonitrile
CID 26598355
3-ethenylsulfanyl-4-formylbenzonitrile
CID 145008116
4-(5-bromo-2-formylphenoxy)benzonitrile
CID 43364710
2-formyl-3H-benzimidazole-5-carbonitrile
CID 72942417
3-[(E)-but-1-enyl]-4-formylbenzonitrile
CID 145008151
3-(4-fluorophenyl)-4-formylbenzonitrile
CID 102284559
3-bromo-4-formylbenzonitrile;tert-butyl N-[benzenesulfonyl-(2-bromo-4-cyanophenyl)methyl]carbamate
CID 118695688
4-formyl-3-thiophen-2-ylbenzonitrile
CID 54376113
3-bromo-4-chloroquinoline-6-carbonitrile
CID 22647192
4-(4-chlorophenyl)-3-formylbenzonitrile
CID 175454533

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-formylbenzonitrile?
The IUPAC name of 3-bromo-4-formylbenzonitrile (CID 20510518) is 3-bromo-4-formylbenzonitrile.
What is the SMILES notation for 3-bromo-4-formylbenzonitrile?
The canonical SMILES for 3-bromo-4-formylbenzonitrile is N#Cc1ccc(C=O)c(Br)c1.
What is the InChIKey of 3-bromo-4-formylbenzonitrile?
The InChIKey is ADHKMYHLJHBOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrNO/c9-8-3-6(4-10)1-2-7(8)5-11/h1-3,5H.
What are the key properties of 3-bromo-4-formylbenzonitrile?
3-bromo-4-formylbenzonitrile has a molecular weight of 210.03 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-formylbenzonitrile is sourced from PubChem (CID 20510518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).