3-(4-azidophenyl)prop-2-enal

C9H7N3O — CID 44629867

IUPAC3-(4-azidophenyl)prop-2-enal
SMILES[N-]=[N+]=Nc1ccc(C=CC=O)cc1
InChIInChI=1S/C9H7N3O/c10-12-11-9-5-3-8(4-6-9)2-1-7-13/h1-7H
InChIKeyMFGPIUGUWLAIGM-UHFFFAOYSA-N
MW173.17 g/mol
LogP2.84
Rot. Bonds3

About 3-(4-azidophenyl)prop-2-enal

3-(4-azidophenyl)prop-2-enal (PubChem CID 44629867) has the molecular formula C9H7N3O and a molecular weight of 173.17 g/mol. Its IUPAC name is 3-(4-azidophenyl)prop-2-enal.

Molecular Properties

Compound Name3-(4-azidophenyl)prop-2-enal
PubChem CID44629867
Molecular FormulaC9H7N3O
Molecular Weight173.17 g/mol
Exact Mass173.06
IUPAC Name3-(4-azidophenyl)prop-2-enal
SMILES[N-]=[N+]=Nc1ccc(C=CC=O)cc1
InChIInChI=1S/C9H7N3O/c10-12-11-9-5-3-8(4-6-9)2-1-7-13/h1-7H
InChIKeyMFGPIUGUWLAIGM-UHFFFAOYSA-N
XLogP2.84
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 52.84
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-azidophenyl)prop-2-enal?
The IUPAC name of 3-(4-azidophenyl)prop-2-enal (CID 44629867) is 3-(4-azidophenyl)prop-2-enal.
What is the SMILES notation for 3-(4-azidophenyl)prop-2-enal?
The canonical SMILES for 3-(4-azidophenyl)prop-2-enal is [N-]=[N+]=Nc1ccc(C=CC=O)cc1.
What is the InChIKey of 3-(4-azidophenyl)prop-2-enal?
The InChIKey is MFGPIUGUWLAIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O/c10-12-11-9-5-3-8(4-6-9)2-1-7-13/h1-7H.
What are the key properties of 3-(4-azidophenyl)prop-2-enal?
3-(4-azidophenyl)prop-2-enal has a molecular weight of 173.17 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-azidophenyl)prop-2-enal is sourced from PubChem (CID 44629867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).