2-(4-azidobut-1-enyl)-5-methylbenzaldehyde

C12H13N3O — CID 170485179

IUPAC2-(4-azidobut-1-enyl)-5-methylbenzaldehyde
SMILESCc1ccc(C=CCCN=[N+]=[N-])c(C=O)c1
InChIInChI=1S/C12H13N3O/c1-10-5-6-11(12(8-10)9-16)4-2-3-7-14-15-13/h2,4-6,8-9H,3,7H2,1H3
InChIKeyJJPCZLCELURUKR-UHFFFAOYSA-N
MW215.26 g/mol
LogP3.52
Rot. Bonds5

About 2-(4-azidobut-1-enyl)-5-methylbenzaldehyde

2-(4-azidobut-1-enyl)-5-methylbenzaldehyde (PubChem CID 170485179) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 2-(4-azidobut-1-enyl)-5-methylbenzaldehyde.

Molecular Properties

Compound Name2-(4-azidobut-1-enyl)-5-methylbenzaldehyde
PubChem CID170485179
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name2-(4-azidobut-1-enyl)-5-methylbenzaldehyde
SMILESCc1ccc(C=CCCN=[N+]=[N-])c(C=O)c1
InChIInChI=1S/C12H13N3O/c1-10-5-6-11(12(8-10)9-16)4-2-3-7-14-15-13/h2,4-6,8-9H,3,7H2,1H3
InChIKeyJJPCZLCELURUKR-UHFFFAOYSA-N
XLogP3.52
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 53.52
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-(4-azidobut-1-enyl)-5-methylbenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-azidobut-1-enyl)-2-hydroxybenzaldehyde
CID 170485123
4-(4-azidobut-1-enyl)-2-fluorobenzaldehyde
CID 170485168
3-(4-azidobut-1-enyl)-2,6-dimethylpyridine
CID 170484988
4-methyl-2-(4-sulfanylbut-1-enyl)benzaldehyde
CID 170478224
4-(2-formyl-4-methylphenyl)but-3-enenitrile
CID 170799586
4-(4-azidobut-1-enyl)-3-nitrobenzaldehyde
CID 170485947
2-(3-azidoprop-1-enyl)benzaldehyde
CID 169461381
4-methyl-2-[4-(methylamino)but-1-enyl]benzaldehyde
CID 170495666
2-(4-azidobut-1-enyl)-3-hydroxy-4-methoxybenzaldehyde
CID 170485837
2-azido-5-methylbenzaldehyde
CID 14085174
6-(4-azidobut-1-enyl)-2-methyl-1,3-benzoxazole
CID 170485478
2-(4-azidobut-1-enyl)-3-chlorobenzaldehyde
CID 170485154

Frequently Asked Questions

What is the IUPAC name of 2-(4-azidobut-1-enyl)-5-methylbenzaldehyde?
The IUPAC name of 2-(4-azidobut-1-enyl)-5-methylbenzaldehyde (CID 170485179) is 2-(4-azidobut-1-enyl)-5-methylbenzaldehyde.
What is the SMILES notation for 2-(4-azidobut-1-enyl)-5-methylbenzaldehyde?
The canonical SMILES for 2-(4-azidobut-1-enyl)-5-methylbenzaldehyde is Cc1ccc(C=CCCN=[N+]=[N-])c(C=O)c1.
What is the InChIKey of 2-(4-azidobut-1-enyl)-5-methylbenzaldehyde?
The InChIKey is JJPCZLCELURUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-10-5-6-11(12(8-10)9-16)4-2-3-7-14-15-13/h2,4-6,8-9H,3,7H2,1H3.
What are the key properties of 2-(4-azidobut-1-enyl)-5-methylbenzaldehyde?
2-(4-azidobut-1-enyl)-5-methylbenzaldehyde has a molecular weight of 215.26 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-azidobut-1-enyl)-5-methylbenzaldehyde is sourced from PubChem (CID 170485179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).