2-[2-(azidomethyl)phenyl]acetaldehyde

C9H9N3O — CID 91527189

IUPAC2-[2-(azidomethyl)phenyl]acetaldehyde
SMILES[N-]=[N+]=NCc1ccccc1CC=O
InChIInChI=1S/C9H9N3O/c10-12-11-7-9-4-2-1-3-8(9)5-6-13/h1-4,6H,5,7H2
InChIKeySKLYDMFGUGJWNJ-UHFFFAOYSA-N
MW175.19 g/mol
LogP2.24
Rot. Bonds4

About 2-[2-(azidomethyl)phenyl]acetaldehyde

2-[2-(azidomethyl)phenyl]acetaldehyde (PubChem CID 91527189) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 2-[2-(azidomethyl)phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[2-(azidomethyl)phenyl]acetaldehyde
PubChem CID91527189
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name2-[2-(azidomethyl)phenyl]acetaldehyde
SMILES[N-]=[N+]=NCc1ccccc1CC=O
InChIInChI=1S/C9H9N3O/c10-12-11-7-9-4-2-1-3-8(9)5-6-13/h1-4,6H,5,7H2
InChIKeySKLYDMFGUGJWNJ-UHFFFAOYSA-N
XLogP2.24
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 52.24
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-[2-(azidomethyl)phenyl]acetaldehyde?
The IUPAC name of 2-[2-(azidomethyl)phenyl]acetaldehyde (CID 91527189) is 2-[2-(azidomethyl)phenyl]acetaldehyde.
What is the SMILES notation for 2-[2-(azidomethyl)phenyl]acetaldehyde?
The canonical SMILES for 2-[2-(azidomethyl)phenyl]acetaldehyde is [N-]=[N+]=NCc1ccccc1CC=O.
What is the InChIKey of 2-[2-(azidomethyl)phenyl]acetaldehyde?
The InChIKey is SKLYDMFGUGJWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c10-12-11-7-9-4-2-1-3-8(9)5-6-13/h1-4,6H,5,7H2.
What are the key properties of 2-[2-(azidomethyl)phenyl]acetaldehyde?
2-[2-(azidomethyl)phenyl]acetaldehyde has a molecular weight of 175.19 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azidomethyl)phenyl]acetaldehyde is sourced from PubChem (CID 91527189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).