3-diazenyl-4-(ethylamino)benzoic acid

C9H11N3O2 — CID 163431249

IUPAC3-diazenyl-4-(ethylamino)benzoic acid
SMILES[H]/N=N/c1cc(C(=O)O)ccc1NCC
InChIInChI=1S/C9H11N3O2/c1-2-11-7-4-3-6(9(13)14)5-8(7)12-10/h3-5,10-11H,2H2,1H3,(H,13,14)/b12-10+
InChIKeyAQRJWXDNXZKUQK-ZRDIBKRKSA-N
MW193.21 g/mol
LogP2.48
Rot. Bonds4

About 3-diazenyl-4-(ethylamino)benzoic acid

3-diazenyl-4-(ethylamino)benzoic acid (PubChem CID 163431249) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 3-diazenyl-4-(ethylamino)benzoic acid.

Molecular Properties

Compound Name3-diazenyl-4-(ethylamino)benzoic acid
PubChem CID163431249
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name3-diazenyl-4-(ethylamino)benzoic acid
SMILES[H]/N=N/c1cc(C(=O)O)ccc1NCC
InChIInChI=1S/C9H11N3O2/c1-2-11-7-4-3-6(9(13)14)5-8(7)12-10/h3-5,10-11H,2H2,1H3,(H,13,14)/b12-10+
InChIKeyAQRJWXDNXZKUQK-ZRDIBKRKSA-N
XLogP2.48
TPSA85.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(ethylamino)-3-fluorobenzoic acid
CID 62711804
5-bromo-2-(ethylamino)benzoic acid
CID 12925315
3-carbonofluorimidoyl-4-(methylamino)benzoic acid
CID 169241063
4-(methylamino)-3-(pentylamino)benzoic acid
CID 18929721
4-(2,2-dimethylbutylamino)-3-methylbenzoic acid
CID 103462028
3-(diazenylmethyl)-4-hydroxybenzoic acid
CID 123518524
3-chloro-4-(propylamino)benzoic acid
CID 63089109
3-(cyclohexylsulfamoyl)-4-(ethylamino)benzoic acid
CID 99988461
2-(ethylamino)-5-iodobenzoic acid
CID 68830634
3-nitroso-4-(2-pyrrolidin-1-ylethylamino)benzoic acid
CID 174874628
4-[[2-(ethylamino)-2-methylpropanoyl]amino]-3-methylbenzoic acid
CID 62834340
3-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 103464837

Frequently Asked Questions

What is the IUPAC name of 3-diazenyl-4-(ethylamino)benzoic acid?
The IUPAC name of 3-diazenyl-4-(ethylamino)benzoic acid (CID 163431249) is 3-diazenyl-4-(ethylamino)benzoic acid.
What is the SMILES notation for 3-diazenyl-4-(ethylamino)benzoic acid?
The canonical SMILES for 3-diazenyl-4-(ethylamino)benzoic acid is [H]/N=N/c1cc(C(=O)O)ccc1NCC.
What is the InChIKey of 3-diazenyl-4-(ethylamino)benzoic acid?
The InChIKey is AQRJWXDNXZKUQK-ZRDIBKRKSA-N. The full InChI is InChI=1S/C9H11N3O2/c1-2-11-7-4-3-6(9(13)14)5-8(7)12-10/h3-5,10-11H,2H2,1H3,(H,13,14)/b12-10+.
What are the key properties of 3-diazenyl-4-(ethylamino)benzoic acid?
3-diazenyl-4-(ethylamino)benzoic acid has a molecular weight of 193.21 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diazenyl-4-(ethylamino)benzoic acid is sourced from PubChem (CID 163431249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).