2-[(2Z)-2-[2-amino-1-[(2-carboxyphenyl)diazenyl]-2-oxoethylidene]hydrazinyl]benzoic acid

C16H13N5O5 — CID 6069703

IUPAC2-[(2Z)-2-[2-amino-1-[(2-carboxyphenyl)diazenyl]-2-oxoethylidene]hydrazinyl]benzoic acid
SMILESNC(=O)C(=N/Nc1ccccc1C(=O)O)/N=N/c1ccccc1C(=O)O
InChIInChI=1S/C16H13N5O5/c17-13(22)14(20-18-11-7-3-1-5-9(11)15(23)24)21-19-12-8-4-2-6-10(12)16(25)26/h1-8,18H,(H2,17,22)(H,23,24)(H,25,26)/b20-14-,21-19+
InChIKeyOHRQBJCZZMUBPL-ZSTRDAJGSA-N
MW355.31 g/mol
LogP2.08
Rot. Bonds5

About 2-[(2Z)-2-[2-amino-1-[(2-carboxyphenyl)diazenyl]-2-oxoethylidene]hydrazinyl]benzoic acid

2-[(2Z)-2-[2-amino-1-[(2-carboxyphenyl)diazenyl]-2-oxoethylidene]hydrazinyl]benzoic acid (PubChem CID 6069703) has the molecular formula C16H13N5O5 and a molecular weight of 355.31 g/mol. Its IUPAC name is 2-[(2Z)-2-[2-amino-1-[(2-carboxyphenyl)diazenyl]-2-oxoethylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name2-[(2Z)-2-[2-amino-1-[(2-carboxyphenyl)diazenyl]-2-oxoethylidene]hydrazinyl]benzoic acid
PubChem CID6069703
Molecular FormulaC16H13N5O5
Molecular Weight355.31 g/mol
Exact Mass355.09
IUPAC Name2-[(2Z)-2-[2-amino-1-[(2-carboxyphenyl)diazenyl]-2-oxoethylidene]hydrazinyl]benzoic acid
SMILESNC(=O)C(=N/Nc1ccccc1C(=O)O)/N=N/c1ccccc1C(=O)O
InChIInChI=1S/C16H13N5O5/c17-13(22)14(20-18-11-7-3-1-5-9(11)15(23)24)21-19-12-8-4-2-6-10(12)16(25)26/h1-8,18H,(H2,17,22)(H,23,24)(H,25,26)/b20-14-,21-19+
InChIKeyOHRQBJCZZMUBPL-ZSTRDAJGSA-N
XLogP2.08
TPSA166.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_acid_A(19)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[C-acetyl-N-(2-hydroxyanilino)carbonimidoyl]diazenyl]benzoic acid
CID 137207526
2-[(2E)-2-[[(2-carboxyphenyl)diazenyl]-quinolin-4-ylmethylidene]hydrazinyl]benzoic acid
CID 5358953
CID 162394261
CID 162394261
2-hydrazinylbenzoic acid;hydron;chloride
CID 51064113
2-[(2Z)-2-[cyano(2H-tetrazol-5-yl)methylidene]hydrazinyl]benzoic acid
CID 136709064
2-[[C-acetyl-N-(2-carboxyphenyl)carbonimidoyl]amino]benzoic acid
CID 46708443
2-[(2E)-2-[1-(4-methyl-1,3-thiazol-5-yl)ethylidene]hydrazinyl]benzoic acid
CID 95765462
2-[(2Z)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]benzoic acid
CID 5378627
CID 66717184
CID 66717184
2-[(4-anilinophenyl)diazenyl]benzoic acid
CID 101005663
2-[4,5-dicarbamoyl-2-(2-carboxyanilino)anilino]benzoic acid
CID 22076419
2-[[(E)-N-anilino-C-decylsulfanylcarbonimidoyl]diazenyl]benzoic acid
CID 102243992

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[2-amino-1-[(2-carboxyphenyl)diazenyl]-2-oxoethylidene]hydrazinyl]benzoic acid?
The IUPAC name of 2-[(2Z)-2-[2-amino-1-[(2-carboxyphenyl)diazenyl]-2-oxoethylidene]hydrazinyl]benzoic acid (CID 6069703) is 2-[(2Z)-2-[2-amino-1-[(2-carboxyphenyl)diazenyl]-2-oxoethylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 2-[(2Z)-2-[2-amino-1-[(2-carboxyphenyl)diazenyl]-2-oxoethylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 2-[(2Z)-2-[2-amino-1-[(2-carboxyphenyl)diazenyl]-2-oxoethylidene]hydrazinyl]benzoic acid is NC(=O)C(=N/Nc1ccccc1C(=O)O)/N=N/c1ccccc1C(=O)O.
What is the InChIKey of 2-[(2Z)-2-[2-amino-1-[(2-carboxyphenyl)diazenyl]-2-oxoethylidene]hydrazinyl]benzoic acid?
The InChIKey is OHRQBJCZZMUBPL-ZSTRDAJGSA-N. The full InChI is InChI=1S/C16H13N5O5/c17-13(22)14(20-18-11-7-3-1-5-9(11)15(23)24)21-19-12-8-4-2-6-10(12)16(25)26/h1-8,18H,(H2,17,22)(H,23,24)(H,25,26)/b20-14-,21-19+.
What are the key properties of 2-[(2Z)-2-[2-amino-1-[(2-carboxyphenyl)diazenyl]-2-oxoethylidene]hydrazinyl]benzoic acid?
2-[(2Z)-2-[2-amino-1-[(2-carboxyphenyl)diazenyl]-2-oxoethylidene]hydrazinyl]benzoic acid has a molecular weight of 355.31 g/mol, XLogP of 2.08, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[2-amino-1-[(2-carboxyphenyl)diazenyl]-2-oxoethylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 6069703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).