3-[azido(phenyl)methyl]benzoic acid

C14H11N3O2 — CID 71093139

IUPAC3-[azido(phenyl)methyl]benzoic acid
SMILES[N-]=[N+]=NC(c1ccccc1)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H11N3O2/c15-17-16-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(18)19/h1-9,13H,(H,18,19)
InChIKeyOBIKLROTFPNLDD-UHFFFAOYSA-N
MW253.26 g/mol
LogP3.78
Rot. Bonds4

About 3-[azido(phenyl)methyl]benzoic acid

3-[azido(phenyl)methyl]benzoic acid (PubChem CID 71093139) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-[azido(phenyl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[azido(phenyl)methyl]benzoic acid
PubChem CID71093139
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name3-[azido(phenyl)methyl]benzoic acid
SMILES[N-]=[N+]=NC(c1ccccc1)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H11N3O2/c15-17-16-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(18)19/h1-9,13H,(H,18,19)
InChIKeyOBIKLROTFPNLDD-UHFFFAOYSA-N
XLogP3.78
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 53.78
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[azido(phenyl)methyl]benzoic acid?
The IUPAC name of 3-[azido(phenyl)methyl]benzoic acid (CID 71093139) is 3-[azido(phenyl)methyl]benzoic acid.
What is the SMILES notation for 3-[azido(phenyl)methyl]benzoic acid?
The canonical SMILES for 3-[azido(phenyl)methyl]benzoic acid is [N-]=[N+]=NC(c1ccccc1)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[azido(phenyl)methyl]benzoic acid?
The InChIKey is OBIKLROTFPNLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c15-17-16-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(18)19/h1-9,13H,(H,18,19).
What are the key properties of 3-[azido(phenyl)methyl]benzoic acid?
3-[azido(phenyl)methyl]benzoic acid has a molecular weight of 253.26 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[azido(phenyl)methyl]benzoic acid is sourced from PubChem (CID 71093139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).