2-(4-azidobut-1-enyl)-5-chlorobenzoic acid

C11H10ClN3O2 — CID 170485519

IUPAC2-(4-azidobut-1-enyl)-5-chlorobenzoic acid
SMILES[N-]=[N+]=NCCC=Cc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C11H10ClN3O2/c12-9-5-4-8(10(7-9)11(16)17)3-1-2-6-14-15-13/h1,3-5,7H,2,6H2,(H,16,17)
InChIKeyIPVRIBSKZRVNKZ-UHFFFAOYSA-N
MW251.67 g/mol
LogP3.75
Rot. Bonds5

About 2-(4-azidobut-1-enyl)-5-chlorobenzoic acid

2-(4-azidobut-1-enyl)-5-chlorobenzoic acid (PubChem CID 170485519) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is 2-(4-azidobut-1-enyl)-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-(4-azidobut-1-enyl)-5-chlorobenzoic acid
PubChem CID170485519
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Name2-(4-azidobut-1-enyl)-5-chlorobenzoic acid
SMILES[N-]=[N+]=NCCC=Cc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C11H10ClN3O2/c12-9-5-4-8(10(7-9)11(16)17)3-1-2-6-14-15-13/h1,3-5,7H,2,6H2,(H,16,17)
InChIKeyIPVRIBSKZRVNKZ-UHFFFAOYSA-N
XLogP3.75
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2-(4-azidobut-1-enyl)-5-chlorobenzoic acid 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

2-(4-azidobut-1-enyl)-5-methoxybenzoic acid
CID 170485850
5-chloro-2-(4-chlorobut-1-enyl)benzoic acid
CID 170499387
2-(4-aminobut-1-enyl)-5-chlorobenzoic acid
CID 170487176
1-(4-azidobut-1-enyl)-4-chloro-2-(trifluoromethyl)benzene
CID 170485757
1-(4-azidobut-1-enyl)-4-chloro-2-methoxybenzene
CID 170485144
2-(4-azidobut-1-enyl)-4-chlorobenzonitrile
CID 170485285
2-[2-(4-azidobut-1-enyl)-5-fluorophenyl]acetic acid
CID 170485784
5-(3-azidoprop-1-enyl)-2-chloropyridine-4-carboxylic acid
CID 169462114
2-(3-azidoprop-1-enyl)-5-chlorophenol
CID 169461367
4-chloro-2-(4-chlorobut-1-enyl)benzoic acid
CID 170499386
1-[5-(4-azidobut-1-enyl)-2-fluorophenyl]ethanone
CID 170485561
2-(4-azidobut-1-enyl)-5-methylbenzaldehyde
CID 170485179

Frequently Asked Questions

What is the IUPAC name of 2-(4-azidobut-1-enyl)-5-chlorobenzoic acid?
The IUPAC name of 2-(4-azidobut-1-enyl)-5-chlorobenzoic acid (CID 170485519) is 2-(4-azidobut-1-enyl)-5-chlorobenzoic acid.
What is the SMILES notation for 2-(4-azidobut-1-enyl)-5-chlorobenzoic acid?
The canonical SMILES for 2-(4-azidobut-1-enyl)-5-chlorobenzoic acid is [N-]=[N+]=NCCC=Cc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 2-(4-azidobut-1-enyl)-5-chlorobenzoic acid?
The InChIKey is IPVRIBSKZRVNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c12-9-5-4-8(10(7-9)11(16)17)3-1-2-6-14-15-13/h1,3-5,7H,2,6H2,(H,16,17).
What are the key properties of 2-(4-azidobut-1-enyl)-5-chlorobenzoic acid?
2-(4-azidobut-1-enyl)-5-chlorobenzoic acid has a molecular weight of 251.67 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-azidobut-1-enyl)-5-chlorobenzoic acid is sourced from PubChem (CID 170485519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).