2-(3-azidoprop-1-enyl)-6-chlorobenzoic acid

C10H8ClN3O2 — CID 169461967

IUPAC2-(3-azidoprop-1-enyl)-6-chlorobenzoic acid
SMILES[N-]=[N+]=NCC=Cc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C10H8ClN3O2/c11-8-5-1-3-7(9(8)10(15)16)4-2-6-13-14-12/h1-5H,6H2,(H,15,16)
InChIKeyMSNSEEFORVNDQB-UHFFFAOYSA-N
MW237.65 g/mol
LogP3.36
Rot. Bonds4

About 2-(3-azidoprop-1-enyl)-6-chlorobenzoic acid

2-(3-azidoprop-1-enyl)-6-chlorobenzoic acid (PubChem CID 169461967) has the molecular formula C10H8ClN3O2 and a molecular weight of 237.65 g/mol. Its IUPAC name is 2-(3-azidoprop-1-enyl)-6-chlorobenzoic acid.

Molecular Properties

Compound Name2-(3-azidoprop-1-enyl)-6-chlorobenzoic acid
PubChem CID169461967
Molecular FormulaC10H8ClN3O2
Molecular Weight237.65 g/mol
Exact Mass237.03
IUPAC Name2-(3-azidoprop-1-enyl)-6-chlorobenzoic acid
SMILES[N-]=[N+]=NCC=Cc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C10H8ClN3O2/c11-8-5-1-3-7(9(8)10(15)16)4-2-6-13-14-12/h1-5H,6H2,(H,15,16)
InChIKeyMSNSEEFORVNDQB-UHFFFAOYSA-N
XLogP3.36
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.65
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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-(3-azidoprop-1-enyl)-6-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-chloro-6-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478572
1-(3-azidoprop-1-enyl)-3-chloro-2-methoxybenzene
CID 151588086
3-(3-azidoprop-1-enyl)pyridine-2-carboxylic acid
CID 169461810
1-(3-azidoprop-1-enyl)-2-phenylbenzene
CID 150043798
2-(3-azidoprop-1-enyl)benzaldehyde
CID 169461381
3-(3-azidoprop-1-enyl)-2-bromobenzaldehyde
CID 169462862
2-(3-azidoprop-1-enyl)-6-methylphenol
CID 169461388
3-(3-azidoprop-1-enyl)-4-hydroxybenzoic acid
CID 169462044
5-(3-azidoprop-1-enyl)-2-chloropyridine-4-carboxylic acid
CID 169462114
CID 11251659
CID 11251659
3-(3-azidoprop-1-enyl)-1H-pyridin-2-one
CID 169461306
[3-(3-azidoprop-1-enyl)-2-fluorophenyl]methanol
CID 169461646

Frequently Asked Questions

What is the IUPAC name of 2-(3-azidoprop-1-enyl)-6-chlorobenzoic acid?
The IUPAC name of 2-(3-azidoprop-1-enyl)-6-chlorobenzoic acid (CID 169461967) is 2-(3-azidoprop-1-enyl)-6-chlorobenzoic acid.
What is the SMILES notation for 2-(3-azidoprop-1-enyl)-6-chlorobenzoic acid?
The canonical SMILES for 2-(3-azidoprop-1-enyl)-6-chlorobenzoic acid is [N-]=[N+]=NCC=Cc1cccc(Cl)c1C(=O)O.
What is the InChIKey of 2-(3-azidoprop-1-enyl)-6-chlorobenzoic acid?
The InChIKey is MSNSEEFORVNDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O2/c11-8-5-1-3-7(9(8)10(15)16)4-2-6-13-14-12/h1-5H,6H2,(H,15,16).
What are the key properties of 2-(3-azidoprop-1-enyl)-6-chlorobenzoic acid?
2-(3-azidoprop-1-enyl)-6-chlorobenzoic acid has a molecular weight of 237.65 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azidoprop-1-enyl)-6-chlorobenzoic acid is sourced from PubChem (CID 169461967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).