2-(azidomethyl)benzoic acid

C8H7N3O2 — CID 11378820

IUPAC2-(azidomethyl)benzoic acid
SMILES[N-]=[N+]=NCc1ccccc1C(=O)O
InChIInChI=1S/C8H7N3O2/c9-11-10-5-6-3-1-2-4-7(6)8(12)13/h1-4H,5H2,(H,12,13)
InChIKeyORCSGHDQLXIMQT-UHFFFAOYSA-N
MW177.16 g/mol
LogP2.20
Rot. Bonds3

About 2-(azidomethyl)benzoic acid

2-(azidomethyl)benzoic acid (PubChem CID 11378820) has the molecular formula C8H7N3O2 and a molecular weight of 177.16 g/mol. Its IUPAC name is 2-(azidomethyl)benzoic acid.

Molecular Properties

Compound Name2-(azidomethyl)benzoic acid
PubChem CID11378820
Molecular FormulaC8H7N3O2
Molecular Weight177.16 g/mol
Exact Mass177.05
IUPAC Name2-(azidomethyl)benzoic acid
SMILES[N-]=[N+]=NCc1ccccc1C(=O)O
InChIInChI=1S/C8H7N3O2/c9-11-10-5-6-3-1-2-4-7(6)8(12)13/h1-4H,5H2,(H,12,13)
InChIKeyORCSGHDQLXIMQT-UHFFFAOYSA-N
XLogP2.20
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 52.20
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 2-(azidomethyl)benzoic acid?
The IUPAC name of 2-(azidomethyl)benzoic acid (CID 11378820) is 2-(azidomethyl)benzoic acid.
What is the SMILES notation for 2-(azidomethyl)benzoic acid?
The canonical SMILES for 2-(azidomethyl)benzoic acid is [N-]=[N+]=NCc1ccccc1C(=O)O.
What is the InChIKey of 2-(azidomethyl)benzoic acid?
The InChIKey is ORCSGHDQLXIMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2/c9-11-10-5-6-3-1-2-4-7(6)8(12)13/h1-4H,5H2,(H,12,13).
What are the key properties of 2-(azidomethyl)benzoic acid?
2-(azidomethyl)benzoic acid has a molecular weight of 177.16 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)benzoic acid is sourced from PubChem (CID 11378820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).