2-[2-(azidomethyl)phenyl]benzoic acid

C14H11N3O2 — CID 150569695

IUPAC2-[2-(azidomethyl)phenyl]benzoic acid
SMILES[N-]=[N+]=NCc1ccccc1-c1ccccc1C(=O)O
InChIInChI=1S/C14H11N3O2/c15-17-16-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14(18)19/h1-8H,9H2,(H,18,19)
InChIKeyILOSXVXKHCDXJX-UHFFFAOYSA-N
MW253.26 g/mol
LogP3.86
Rot. Bonds4

About 2-[2-(azidomethyl)phenyl]benzoic acid

2-[2-(azidomethyl)phenyl]benzoic acid (PubChem CID 150569695) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-[2-(azidomethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(azidomethyl)phenyl]benzoic acid
PubChem CID150569695
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name2-[2-(azidomethyl)phenyl]benzoic acid
SMILES[N-]=[N+]=NCc1ccccc1-c1ccccc1C(=O)O
InChIInChI=1S/C14H11N3O2/c15-17-16-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14(18)19/h1-8H,9H2,(H,18,19)
InChIKeyILOSXVXKHCDXJX-UHFFFAOYSA-N
XLogP3.86
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 ≤ 53.86
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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Related Compounds

2-(azidomethyl)benzoyl chloride
CID 11171565
3-(azidomethyl)-4-[2-(azidomethyl)-4-carboxyphenyl]benzoic acid
CID 102053260
phthalic acid azide
CID 70600038
2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
2-(2-azidoethoxymethyl)benzoic acid
CID 170346196
4-(azidomethyl)thiophene-3-carboxylic acid
CID 20619273
bis(oxygen(2-));phthalic acid;titanium(4+)
CID 161084506
2-[2-(azidomethyl)phenyl]acetaldehyde
CID 91527189
2,5-bis(2-carboxyphenyl)terephthalic acid
CID 15619214
S-[2-(2-iodophenyl)ethyl] 2-(azidomethyl)benzenecarbothioate
CID 11223984
methanediol;phthalic acid
CID 70525231
2-[2-(2-phenylphenyl)phenyl]benzoic acid
CID 141238749

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azidomethyl)phenyl]benzoic acid?
The IUPAC name of 2-[2-(azidomethyl)phenyl]benzoic acid (CID 150569695) is 2-[2-(azidomethyl)phenyl]benzoic acid.
What is the SMILES notation for 2-[2-(azidomethyl)phenyl]benzoic acid?
The canonical SMILES for 2-[2-(azidomethyl)phenyl]benzoic acid is [N-]=[N+]=NCc1ccccc1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(azidomethyl)phenyl]benzoic acid?
The InChIKey is ILOSXVXKHCDXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c15-17-16-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14(18)19/h1-8H,9H2,(H,18,19).
What are the key properties of 2-[2-(azidomethyl)phenyl]benzoic acid?
2-[2-(azidomethyl)phenyl]benzoic acid has a molecular weight of 253.26 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azidomethyl)phenyl]benzoic acid is sourced from PubChem (CID 150569695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).