3-amino-2-azidobenzoic acid

C7H6N4O2 — CID 151073041

IUPAC3-amino-2-azidobenzoic acid
SMILES[N-]=[N+]=Nc1c(N)cccc1C(=O)O
InChIInChI=1S/C7H6N4O2/c8-5-3-1-2-4(7(12)13)6(5)10-11-9/h1-3H,8H2,(H,12,13)
InChIKeyMINKKZWNDUUPHC-UHFFFAOYSA-N
MW178.15 g/mol
LogP1.91
Rot. Bonds2

About 3-amino-2-azidobenzoic acid

3-amino-2-azidobenzoic acid (PubChem CID 151073041) has the molecular formula C7H6N4O2 and a molecular weight of 178.15 g/mol. Its IUPAC name is 3-amino-2-azidobenzoic acid.

Molecular Properties

Compound Name3-amino-2-azidobenzoic acid
PubChem CID151073041
Molecular FormulaC7H6N4O2
Molecular Weight178.15 g/mol
Exact Mass178.05
IUPAC Name3-amino-2-azidobenzoic acid
SMILES[N-]=[N+]=Nc1c(N)cccc1C(=O)O
InChIInChI=1S/C7H6N4O2/c8-5-3-1-2-4(7(12)13)6(5)10-11-9/h1-3H,8H2,(H,12,13)
InChIKeyMINKKZWNDUUPHC-UHFFFAOYSA-N
XLogP1.91
TPSA112.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-azido-3-nitrobenzoic acid
CID 136655529
CID 172796646
CID 172796646
bis(2-aminobenzoic acid);nickel
CID 73156847
2-aminobenzoic acid;azane
CID 21425790
2-aminobenzoic acid;hydrate
CID 70144361
3-amino-2-iodobenzoic acid
CID 22266658
2-aminobenzoic acid;2-aminophenol
CID 23062986
phthalic acid azide
CID 70600038
3-amino-2-hydroxybenzoic acid;2-hydroxybenzoic acid
CID 157279139
3-amino-5-azido-2-(4-hydroxyphenyl)benzoic acid
CID 154293226
2-aminobenzoic acid;urea
CID 158027537
3-amino-2-[2-(2-amino-6-carboxyphenyl)ethyl]benzoic acid
CID 154093192

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-azidobenzoic acid?
The IUPAC name of 3-amino-2-azidobenzoic acid (CID 151073041) is 3-amino-2-azidobenzoic acid.
What is the SMILES notation for 3-amino-2-azidobenzoic acid?
The canonical SMILES for 3-amino-2-azidobenzoic acid is [N-]=[N+]=Nc1c(N)cccc1C(=O)O.
What is the InChIKey of 3-amino-2-azidobenzoic acid?
The InChIKey is MINKKZWNDUUPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O2/c8-5-3-1-2-4(7(12)13)6(5)10-11-9/h1-3H,8H2,(H,12,13).
What are the key properties of 3-amino-2-azidobenzoic acid?
3-amino-2-azidobenzoic acid has a molecular weight of 178.15 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-azidobenzoic acid is sourced from PubChem (CID 151073041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).