3-(dimethylaminodiazenyl)benzoic acid

C9H11N3O2 — CID 30077

IUPAC3-(dimethylaminodiazenyl)benzoic acid
SMILESCN(C)/N=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C9H11N3O2/c1-12(2)11-10-8-5-3-4-7(6-8)9(13)14/h3-6H,1-2H3,(H,13,14)/b11-10+
InChIKeyBCPNATPABYLXNW-ZHACJKMWSA-N
MW193.21 g/mol
LogP1.95
Rot. Bonds3

About 3-(dimethylaminodiazenyl)benzoic acid

3-(dimethylaminodiazenyl)benzoic acid (PubChem CID 30077) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 3-(dimethylaminodiazenyl)benzoic acid.

Molecular Properties

Compound Name3-(dimethylaminodiazenyl)benzoic acid
PubChem CID30077
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name3-(dimethylaminodiazenyl)benzoic acid
SMILESCN(C)/N=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C9H11N3O2/c1-12(2)11-10-8-5-3-4-7(6-8)9(13)14/h3-6H,1-2H3,(H,13,14)/b11-10+
InChIKeyBCPNATPABYLXNW-ZHACJKMWSA-N
XLogP1.95
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-Aminobenzoic Acid
CID 7419
3-Nitrobenzoic acid
CID 8497
3,5-Diaminobenzoic acid
CID 12062
3-Amino-4-methylbenzoic acid
CID 75568
3-(Dimethylamino)benzoic acid
CID 66837
3-Acetamidobenzoic acid
CID 48847
2-(Dimethylamino)benzoic acid
CID 69118
4-Phenylazobenzoic acid
CID 15276
3-(2-Oxopyrrolidin-1-yl)benzoic acid
CID 3240794
Benzoic acid, 3-amino-, methyl ester
CID 78274
1-(4-Carboxyphenyl)-3,3-dimethyltriazene, potassium salt
CID 23663944
Methyl 3-(3,3-dimethyltriaz-1-en-1-yl)benzoate
CID 37326

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylaminodiazenyl)benzoic acid?
The IUPAC name of 3-(dimethylaminodiazenyl)benzoic acid (CID 30077) is 3-(dimethylaminodiazenyl)benzoic acid.
What is the SMILES notation for 3-(dimethylaminodiazenyl)benzoic acid?
The canonical SMILES for 3-(dimethylaminodiazenyl)benzoic acid is CN(C)/N=N/c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(dimethylaminodiazenyl)benzoic acid?
The InChIKey is BCPNATPABYLXNW-ZHACJKMWSA-N. The full InChI is InChI=1S/C9H11N3O2/c1-12(2)11-10-8-5-3-4-7(6-8)9(13)14/h3-6H,1-2H3,(H,13,14)/b11-10+.
What are the key properties of 3-(dimethylaminodiazenyl)benzoic acid?
3-(dimethylaminodiazenyl)benzoic acid has a molecular weight of 193.21 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylaminodiazenyl)benzoic acid is sourced from PubChem (CID 30077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).