2-azido-4-bromobenzaldehyde

C7H4BrN3O — CID 129103865

IUPAC2-azido-4-bromobenzaldehyde
SMILES[N-]=[N+]=Nc1cc(Br)ccc1C=O
InChIInChI=1S/C7H4BrN3O/c8-6-2-1-5(4-12)7(3-6)10-11-9/h1-4H
InChIKeyFALXUMFROQXXOT-UHFFFAOYSA-N
MW226.03 g/mol
LogP3.20
Rot. Bonds2

About 2-azido-4-bromobenzaldehyde

2-azido-4-bromobenzaldehyde (PubChem CID 129103865) has the molecular formula C7H4BrN3O and a molecular weight of 226.03 g/mol. Its IUPAC name is 2-azido-4-bromobenzaldehyde.

Molecular Properties

Compound Name2-azido-4-bromobenzaldehyde
PubChem CID129103865
Molecular FormulaC7H4BrN3O
Molecular Weight226.03 g/mol
Exact Mass224.95
IUPAC Name2-azido-4-bromobenzaldehyde
SMILES[N-]=[N+]=Nc1cc(Br)ccc1C=O
InChIInChI=1S/C7H4BrN3O/c8-6-2-1-5(4-12)7(3-6)10-11-9/h1-4H
InChIKeyFALXUMFROQXXOT-UHFFFAOYSA-N
XLogP3.20
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.03
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-azido-4-bromobenzaldehyde?
The IUPAC name of 2-azido-4-bromobenzaldehyde (CID 129103865) is 2-azido-4-bromobenzaldehyde.
What is the SMILES notation for 2-azido-4-bromobenzaldehyde?
The canonical SMILES for 2-azido-4-bromobenzaldehyde is [N-]=[N+]=Nc1cc(Br)ccc1C=O.
What is the InChIKey of 2-azido-4-bromobenzaldehyde?
The InChIKey is FALXUMFROQXXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrN3O/c8-6-2-1-5(4-12)7(3-6)10-11-9/h1-4H.
What are the key properties of 2-azido-4-bromobenzaldehyde?
2-azido-4-bromobenzaldehyde has a molecular weight of 226.03 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-4-bromobenzaldehyde is sourced from PubChem (CID 129103865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).