3-bromo-5-formylbenzonitrile

C8H4BrNO — CID 53425523

IUPAC3-bromo-5-formylbenzonitrile
SMILESN#Cc1cc(Br)cc(C=O)c1
InChIInChI=1S/C8H4BrNO/c9-8-2-6(4-10)1-7(3-8)5-11/h1-3,5H
InChIKeyFKGQJUAOTNPVFD-UHFFFAOYSA-N
MW210.03 g/mol
LogP2.13
Rot. Bonds1

About 3-bromo-5-formylbenzonitrile

3-bromo-5-formylbenzonitrile (PubChem CID 53425523) has the molecular formula C8H4BrNO and a molecular weight of 210.03 g/mol. Its IUPAC name is 3-bromo-5-formylbenzonitrile.

Molecular Properties

Compound Name3-bromo-5-formylbenzonitrile
PubChem CID53425523
Molecular FormulaC8H4BrNO
Molecular Weight210.03 g/mol
Exact Mass208.95
IUPAC Name3-bromo-5-formylbenzonitrile
SMILESN#Cc1cc(Br)cc(C=O)c1
InChIInChI=1S/C8H4BrNO/c9-8-2-6(4-10)1-7(3-8)5-11/h1-3,5H
InChIKeyFKGQJUAOTNPVFD-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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-formylbenzonitrile?
The IUPAC name of 3-bromo-5-formylbenzonitrile (CID 53425523) is 3-bromo-5-formylbenzonitrile.
What is the SMILES notation for 3-bromo-5-formylbenzonitrile?
The canonical SMILES for 3-bromo-5-formylbenzonitrile is N#Cc1cc(Br)cc(C=O)c1.
What is the InChIKey of 3-bromo-5-formylbenzonitrile?
The InChIKey is FKGQJUAOTNPVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrNO/c9-8-2-6(4-10)1-7(3-8)5-11/h1-3,5H.
What are the key properties of 3-bromo-5-formylbenzonitrile?
3-bromo-5-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-5-formylbenzonitrile is sourced from PubChem (CID 53425523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).