2-(azidomethyl)benzaldehyde

C8H7N3O — CID 86244099

IUPAC2-(azidomethyl)benzaldehyde
SMILES[N-]=[N+]=NCc1ccccc1C=O
InChIInChI=1S/C8H7N3O/c9-11-10-5-7-3-1-2-4-8(7)6-12/h1-4,6H,5H2
InChIKeyKTSMYDXOFDSHOG-UHFFFAOYSA-N
MW161.16 g/mol
LogP2.31
Rot. Bonds3

About 2-(azidomethyl)benzaldehyde

2-(azidomethyl)benzaldehyde (PubChem CID 86244099) has the molecular formula C8H7N3O and a molecular weight of 161.16 g/mol. Its IUPAC name is 2-(azidomethyl)benzaldehyde.

Molecular Properties

Compound Name2-(azidomethyl)benzaldehyde
PubChem CID86244099
Molecular FormulaC8H7N3O
Molecular Weight161.16 g/mol
Exact Mass161.06
IUPAC Name2-(azidomethyl)benzaldehyde
SMILES[N-]=[N+]=NCc1ccccc1C=O
InChIInChI=1S/C8H7N3O/c9-11-10-5-7-3-1-2-4-8(7)6-12/h1-4,6H,5H2
InChIKeyKTSMYDXOFDSHOG-UHFFFAOYSA-N
XLogP2.31
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 52.31
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-(azidomethyl)benzaldehyde?
The IUPAC name of 2-(azidomethyl)benzaldehyde (CID 86244099) is 2-(azidomethyl)benzaldehyde.
What is the SMILES notation for 2-(azidomethyl)benzaldehyde?
The canonical SMILES for 2-(azidomethyl)benzaldehyde is [N-]=[N+]=NCc1ccccc1C=O.
What is the InChIKey of 2-(azidomethyl)benzaldehyde?
The InChIKey is KTSMYDXOFDSHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O/c9-11-10-5-7-3-1-2-4-8(7)6-12/h1-4,6H,5H2.
What are the key properties of 2-(azidomethyl)benzaldehyde?
2-(azidomethyl)benzaldehyde has a molecular weight of 161.16 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)benzaldehyde is sourced from PubChem (CID 86244099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).