methyl 3-[azido(phenyl)methyl]benzoate

C15H13N3O2 — CID 71093097

IUPACmethyl 3-[azido(phenyl)methyl]benzoate
SMILESCOC(=O)c1cccc(C(N=[N+]=[N-])c2ccccc2)c1
InChIInChI=1S/C15H13N3O2/c1-20-15(19)13-9-5-8-12(10-13)14(17-18-16)11-6-3-2-4-7-11/h2-10,14H,1H3
InChIKeyQSLQJSOCZSYEGU-UHFFFAOYSA-N
MW267.29 g/mol
LogP3.87
Rot. Bonds4

About methyl 3-[azido(phenyl)methyl]benzoate

methyl 3-[azido(phenyl)methyl]benzoate (PubChem CID 71093097) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is methyl 3-[azido(phenyl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[azido(phenyl)methyl]benzoate
PubChem CID71093097
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Namemethyl 3-[azido(phenyl)methyl]benzoate
SMILESCOC(=O)c1cccc(C(N=[N+]=[N-])c2ccccc2)c1
InChIInChI=1S/C15H13N3O2/c1-20-15(19)13-9-5-8-12(10-13)14(17-18-16)11-6-3-2-4-7-11/h2-10,14H,1H3
InChIKeyQSLQJSOCZSYEGU-UHFFFAOYSA-N
XLogP3.87
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 53.87
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(phenyl)methyl]benzoate 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

3-[azido(phenyl)methyl]benzoic acid
CID 71093139
2-hydroxy-2-(3-methoxycarbonylphenyl)acetic acid
CID 91294705
methyl benzoate azide
CID 161139797
methyl 3-(dibromomethyl)benzoate
CID 11174289
methyl 3-(1-phenylpropylcarbamoyl)benzoate
CID 43911594
methyl 3-[(1R)-1-aminopropyl]benzoate
CID 55253997
methyl 4-[4-[(R)-azido(phenyl)methyl]phenyl]butanoate
CID 10733679
methyl 3-[amino(iodo)methyl]benzoate
CID 140522575
methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
CID 74889916
methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate
CID 171213776
methyl 3-octan-4-ylbenzoate
CID 155299316
CID 70265363
CID 70265363

Frequently Asked Questions

What is the IUPAC name of methyl 3-[azido(phenyl)methyl]benzoate?
The IUPAC name of methyl 3-[azido(phenyl)methyl]benzoate (CID 71093097) is methyl 3-[azido(phenyl)methyl]benzoate.
What is the SMILES notation for methyl 3-[azido(phenyl)methyl]benzoate?
The canonical SMILES for methyl 3-[azido(phenyl)methyl]benzoate is COC(=O)c1cccc(C(N=[N+]=[N-])c2ccccc2)c1.
What is the InChIKey of methyl 3-[azido(phenyl)methyl]benzoate?
The InChIKey is QSLQJSOCZSYEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-20-15(19)13-9-5-8-12(10-13)14(17-18-16)11-6-3-2-4-7-11/h2-10,14H,1H3.
What are the key properties of methyl 3-[azido(phenyl)methyl]benzoate?
methyl 3-[azido(phenyl)methyl]benzoate has a molecular weight of 267.29 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[azido(phenyl)methyl]benzoate is sourced from PubChem (CID 71093097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).