3-amino-5-azido-2-(2-methylphenyl)benzoic acid

C14H12N4O2 — CID 154301465

IUPAC3-amino-5-azido-2-(2-methylphenyl)benzoic acid
SMILESCc1ccccc1-c1c(N)cc(N=[N+]=[N-])cc1C(=O)O
InChIInChI=1S/C14H12N4O2/c1-8-4-2-3-5-10(8)13-11(14(19)20)6-9(17-18-16)7-12(13)15/h2-7H,15H2,1H3,(H,19,20)
InChIKeyMANOPVHSMJJAAT-UHFFFAOYSA-N
MW268.28 g/mol
LogP3.88
Rot. Bonds3

About 3-amino-5-azido-2-(2-methylphenyl)benzoic acid

3-amino-5-azido-2-(2-methylphenyl)benzoic acid (PubChem CID 154301465) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 3-amino-5-azido-2-(2-methylphenyl)benzoic acid.

Molecular Properties

Compound Name3-amino-5-azido-2-(2-methylphenyl)benzoic acid
PubChem CID154301465
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name3-amino-5-azido-2-(2-methylphenyl)benzoic acid
SMILESCc1ccccc1-c1c(N)cc(N=[N+]=[N-])cc1C(=O)O
InChIInChI=1S/C14H12N4O2/c1-8-4-2-3-5-10(8)13-11(14(19)20)6-9(17-18-16)7-12(13)15/h2-7H,15H2,1H3,(H,19,20)
InChIKeyMANOPVHSMJJAAT-UHFFFAOYSA-N
XLogP3.88
TPSA112.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 53.88
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

3-amino-5-azido-2-(4-hydroxyphenyl)benzoic acid
CID 154293226
3-amino-5-azido-2-(4-chlorophenyl)benzoic acid
CID 163714336
5-azido-2-hydroxy-3-methylbenzoic acid
CID 138740982
3,4,5-trihydroxy-2-(2-methylphenyl)benzoic acid
CID 57088351
1-azido-3-(2-methylphenyl)benzene
CID 150134337
3-amino-2-azidobenzoic acid
CID 151073041
5-azido-2-phenylsulfanylbenzoic acid
CID 169326412
2-amino-3-(2,6-dimethylphenyl)benzoic acid
CID 70207656
2-hydroxy-5-(2-methylphenyl)benzoic acid
CID 4192838
3-amino-5-azidobenzoic acid
CID 102105505
3-(2-methylphenyl)naphthalene-2-carboxylic acid
CID 171127461
carbonic acid;1-methyl-2-(2-methylphenyl)benzene
CID 67741238

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-azido-2-(2-methylphenyl)benzoic acid?
The IUPAC name of 3-amino-5-azido-2-(2-methylphenyl)benzoic acid (CID 154301465) is 3-amino-5-azido-2-(2-methylphenyl)benzoic acid.
What is the SMILES notation for 3-amino-5-azido-2-(2-methylphenyl)benzoic acid?
The canonical SMILES for 3-amino-5-azido-2-(2-methylphenyl)benzoic acid is Cc1ccccc1-c1c(N)cc(N=[N+]=[N-])cc1C(=O)O.
What is the InChIKey of 3-amino-5-azido-2-(2-methylphenyl)benzoic acid?
The InChIKey is MANOPVHSMJJAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-8-4-2-3-5-10(8)13-11(14(19)20)6-9(17-18-16)7-12(13)15/h2-7H,15H2,1H3,(H,19,20).
What are the key properties of 3-amino-5-azido-2-(2-methylphenyl)benzoic acid?
3-amino-5-azido-2-(2-methylphenyl)benzoic acid has a molecular weight of 268.28 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-azido-2-(2-methylphenyl)benzoic acid is sourced from PubChem (CID 154301465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).