4-[(2Z)-2-(1-nitroethylidene)hydrazinyl]benzoic acid

C9H9N3O4 — CID 50887410

IUPAC4-[(2Z)-2-(1-nitroethylidene)hydrazinyl]benzoic acid
SMILESC/C(=N/Nc1ccc(C(=O)O)cc1)[N+](=O)[O-]
InChIInChI=1S/C9H9N3O4/c1-6(12(15)16)10-11-8-4-2-7(3-5-8)9(13)14/h2-5,11H,1H3,(H,13,14)/b10-6-
InChIKeyKTMLFYSPKNKJFL-POHAHGRESA-N
MW223.19 g/mol
LogP1.41
Rot. Bonds3

About 4-[(2Z)-2-(1-nitroethylidene)hydrazinyl]benzoic acid

4-[(2Z)-2-(1-nitroethylidene)hydrazinyl]benzoic acid (PubChem CID 50887410) has the molecular formula C9H9N3O4 and a molecular weight of 223.19 g/mol. Its IUPAC name is 4-[(2Z)-2-(1-nitroethylidene)hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[(2Z)-2-(1-nitroethylidene)hydrazinyl]benzoic acid
PubChem CID50887410
Molecular FormulaC9H9N3O4
Molecular Weight223.19 g/mol
Exact Mass223.06
IUPAC Name4-[(2Z)-2-(1-nitroethylidene)hydrazinyl]benzoic acid
SMILESC/C(=N/Nc1ccc(C(=O)O)cc1)[N+](=O)[O-]
InChIInChI=1S/C9H9N3O4/c1-6(12(15)16)10-11-8-4-2-7(3-5-8)9(13)14/h2-5,11H,1H3,(H,13,14)/b10-6-
InChIKeyKTMLFYSPKNKJFL-POHAHGRESA-N
XLogP1.41
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3,3-dimethylbutan-2-ylidene)hydrazinyl]benzoic acid
CID 126969277
4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzoic acid
CID 3974625
4-[(2Z)-2-[(E)-1-nitro-3-nitrosoprop-2-enylidene]hydrazinyl]benzoic acid
CID 5475321
4-[2-(3-methylbutan-2-ylidene)hydrazinyl]benzoic acid
CID 71340445
4-[(2E)-2-(4-carboxybutan-2-ylidene)hydrazinyl]benzoic acid
CID 5354683
4-[2-(1-cyclopropylethylidene)hydrazinyl]benzoic acid
CID 3385757
4-[2-(1,3-diamino-1,3-dioxopropan-2-ylidene)hydrazinyl]benzoic acid
CID 4873305
[(4-carboxyphenyl)hydrazinylidene]-diphenylazanium nitrate
CID 134879860
4-(oxidoamino)benzoic acid
CID 54746218
4-[(2E)-2-[1-[(4-carboxyphenyl)diazenyl]-4-methyl-2-oxopentylidene]hydrazinyl]benzoic acid
CID 10000807
2-[(E)-N-(4-carboxyanilino)-C-methylcarbonimidoyl]-4-methylphenolate
CID 135823955
4-[(2Z)-2-[1-(2,5-dimethylphenyl)ethylidene]hydrazinyl]benzoic acid
CID 9012816

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-(1-nitroethylidene)hydrazinyl]benzoic acid?
The IUPAC name of 4-[(2Z)-2-(1-nitroethylidene)hydrazinyl]benzoic acid (CID 50887410) is 4-[(2Z)-2-(1-nitroethylidene)hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[(2Z)-2-(1-nitroethylidene)hydrazinyl]benzoic acid?
The canonical SMILES for 4-[(2Z)-2-(1-nitroethylidene)hydrazinyl]benzoic acid is C/C(=N/Nc1ccc(C(=O)O)cc1)[N+](=O)[O-].
What is the InChIKey of 4-[(2Z)-2-(1-nitroethylidene)hydrazinyl]benzoic acid?
The InChIKey is KTMLFYSPKNKJFL-POHAHGRESA-N. The full InChI is InChI=1S/C9H9N3O4/c1-6(12(15)16)10-11-8-4-2-7(3-5-8)9(13)14/h2-5,11H,1H3,(H,13,14)/b10-6-.
What are the key properties of 4-[(2Z)-2-(1-nitroethylidene)hydrazinyl]benzoic acid?
4-[(2Z)-2-(1-nitroethylidene)hydrazinyl]benzoic acid has a molecular weight of 223.19 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-2-(1-nitroethylidene)hydrazinyl]benzoic acid is sourced from PubChem (CID 50887410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).