methyl 3-azido-4-chlorobenzoate

C8H6ClN3O2 — CID 71512911

IUPACmethyl 3-azido-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(N=[N+]=[N-])c1
InChIInChI=1S/C8H6ClN3O2/c1-14-8(13)5-2-3-6(9)7(4-5)11-12-10/h2-4H,1H3
InChIKeyCAAVERWELBGCRT-UHFFFAOYSA-N
MW211.61 g/mol
LogP3.07
Rot. Bonds2

About methyl 3-azido-4-chlorobenzoate

methyl 3-azido-4-chlorobenzoate (PubChem CID 71512911) has the molecular formula C8H6ClN3O2 and a molecular weight of 211.61 g/mol. Its IUPAC name is methyl 3-azido-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-azido-4-chlorobenzoate
PubChem CID71512911
Molecular FormulaC8H6ClN3O2
Molecular Weight211.61 g/mol
Exact Mass211.01
IUPAC Namemethyl 3-azido-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(N=[N+]=[N-])c1
InChIInChI=1S/C8H6ClN3O2/c1-14-8(13)5-2-3-6(9)7(4-5)11-12-10/h2-4H,1H3
InChIKeyCAAVERWELBGCRT-UHFFFAOYSA-N
XLogP3.07
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.61
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 3-azido-4-chlorobenzoate 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

methyl 3-azido-4-hydroxybenzoate
CID 62706001
methane;methyl 3-azido-4-methylbenzoate
CID 167548243
methyl 4-(acetamidomethyl)-3-azidobenzoate
CID 123335878
methyl 4-chloro-3-hydroxybenzoate
CID 11819787
methyl 3-azido-4-(2-methoxyanilino)benzoate
CID 169326171
(2-chloro-5-methoxycarbonylphenyl)-hydroxyazanium
CID 144877713
methyl 3,4-bis(methylideneamino)benzoate
CID 123145424
methyl 4-[(2-azidobenzoyl)amino]benzoate
CID 102433026
methyl 4-azido-3,5-dibromobenzoate
CID 15005123
methyl 4-chloro-3-chlorosulfonylbenzoate
CID 18071846
methyl 4-chloro-3-(dibromomethyl)benzoate
CID 155366395
methyl 3-[2-azido-4-[(3-chlorobenzoyl)amino]benzoyl]benzoate
CID 174616314

Frequently Asked Questions

What is the IUPAC name of methyl 3-azido-4-chlorobenzoate?
The IUPAC name of methyl 3-azido-4-chlorobenzoate (CID 71512911) is methyl 3-azido-4-chlorobenzoate.
What is the SMILES notation for methyl 3-azido-4-chlorobenzoate?
The canonical SMILES for methyl 3-azido-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(N=[N+]=[N-])c1.
What is the InChIKey of methyl 3-azido-4-chlorobenzoate?
The InChIKey is CAAVERWELBGCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O2/c1-14-8(13)5-2-3-6(9)7(4-5)11-12-10/h2-4H,1H3.
What are the key properties of methyl 3-azido-4-chlorobenzoate?
methyl 3-azido-4-chlorobenzoate has a molecular weight of 211.61 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-azido-4-chlorobenzoate is sourced from PubChem (CID 71512911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).