3-bromo-2-formylbenzonitrile

C8H4BrNO — CID 119020859

IUPAC3-bromo-2-formylbenzonitrile
SMILESN#Cc1cccc(Br)c1C=O
InChIInChI=1S/C8H4BrNO/c9-8-3-1-2-6(4-10)7(8)5-11/h1-3,5H
InChIKeyJEZLXFDCFQIRRQ-UHFFFAOYSA-N
MW210.03 g/mol
LogP2.13
Rot. Bonds1

About 3-bromo-2-formylbenzonitrile

3-bromo-2-formylbenzonitrile (PubChem CID 119020859) has the molecular formula C8H4BrNO and a molecular weight of 210.03 g/mol. Its IUPAC name is 3-bromo-2-formylbenzonitrile.

Molecular Properties

Compound Name3-bromo-2-formylbenzonitrile
PubChem CID119020859
Molecular FormulaC8H4BrNO
Molecular Weight210.03 g/mol
Exact Mass208.95
IUPAC Name3-bromo-2-formylbenzonitrile
SMILESN#Cc1cccc(Br)c1C=O
InChIInChI=1S/C8H4BrNO/c9-8-3-1-2-6(4-10)7(8)5-11/h1-3,5H
InChIKeyJEZLXFDCFQIRRQ-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

2-formyl-3-methoxybenzonitrile
CID 122401577
2,6-dibromobenzonitrile
CID 12683209
5-acetyl-3-bromo-2-formylbenzonitrile
CID 171010134
2-bromo-6-(difluoromethoxy)benzaldehyde
CID 118141947
2-formyl-3,4-dihydroxybenzonitrile
CID 175123640
2-formyl-3,4-dimethylbenzonitrile
CID 89039539
3-formyl-2-iodo-1-benzothiophene-7-carbonitrile
CID 130866004
(2-bromo-6-cyanoanilino)methylidene-dimethylazanium
CID 163954813
methyl 2-bromo-6-cyanobenzoate
CID 91882284
2-formyl-1-benzothiophene-7-carbonitrile
CID 118056504
2-bromo-6-(bromomethylsulfanyl)benzaldehyde
CID 163216176
(2-bromo-6-cyanophenyl)-methylcarbamic acid
CID 175738879

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-formylbenzonitrile?
The IUPAC name of 3-bromo-2-formylbenzonitrile (CID 119020859) is 3-bromo-2-formylbenzonitrile.
What is the SMILES notation for 3-bromo-2-formylbenzonitrile?
The canonical SMILES for 3-bromo-2-formylbenzonitrile is N#Cc1cccc(Br)c1C=O.
What is the InChIKey of 3-bromo-2-formylbenzonitrile?
The InChIKey is JEZLXFDCFQIRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrNO/c9-8-3-1-2-6(4-10)7(8)5-11/h1-3,5H.
What are the key properties of 3-bromo-2-formylbenzonitrile?
3-bromo-2-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-2-formylbenzonitrile is sourced from PubChem (CID 119020859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).