4-(azidomethyl)benzaldehyde

C8H7N3O — CID 57444853

IUPAC4-(azidomethyl)benzaldehyde
SMILES[N-]=[N+]=NCc1ccc(C=O)cc1
InChIInChI=1S/C8H7N3O/c9-11-10-5-7-1-3-8(6-12)4-2-7/h1-4,6H,5H2
InChIKeyJSHPFLFYWHRJIM-UHFFFAOYSA-N
MW161.16 g/mol
LogP2.31
Rot. Bonds3

About 4-(azidomethyl)benzaldehyde

4-(azidomethyl)benzaldehyde (PubChem CID 57444853) has the molecular formula C8H7N3O and a molecular weight of 161.16 g/mol. Its IUPAC name is 4-(azidomethyl)benzaldehyde.

Molecular Properties

Compound Name4-(azidomethyl)benzaldehyde
PubChem CID57444853
Molecular FormulaC8H7N3O
Molecular Weight161.16 g/mol
Exact Mass161.06
IUPAC Name4-(azidomethyl)benzaldehyde
SMILES[N-]=[N+]=NCc1ccc(C=O)cc1
InChIInChI=1S/C8H7N3O/c9-11-10-5-7-1-3-8(6-12)4-2-7/h1-4,6H,5H2
InChIKeyJSHPFLFYWHRJIM-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 4-(azidomethyl)benzaldehyde?
The IUPAC name of 4-(azidomethyl)benzaldehyde (CID 57444853) is 4-(azidomethyl)benzaldehyde.
What is the SMILES notation for 4-(azidomethyl)benzaldehyde?
The canonical SMILES for 4-(azidomethyl)benzaldehyde is [N-]=[N+]=NCc1ccc(C=O)cc1.
What is the InChIKey of 4-(azidomethyl)benzaldehyde?
The InChIKey is JSHPFLFYWHRJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O/c9-11-10-5-7-1-3-8(6-12)4-2-7/h1-4,6H,5H2.
What are the key properties of 4-(azidomethyl)benzaldehyde?
4-(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 4-(azidomethyl)benzaldehyde is sourced from PubChem (CID 57444853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).