2-[(2E)-2-ethylidenehydrazinyl]-5-nitrobenzoic acid

C9H9N3O4 — CID 155363342

IUPAC2-[(2E)-2-ethylidenehydrazinyl]-5-nitrobenzoic acid
SMILESC/C=N/Nc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C9H9N3O4/c1-2-10-11-8-4-3-6(12(15)16)5-7(8)9(13)14/h2-5,11H,1H3,(H,13,14)/b10-2+
InChIKeyHGJMGFKUMBHZRH-WTDSWWLTSA-N
MW223.19 g/mol
LogP1.71
Rot. Bonds4

About 2-[(2E)-2-ethylidenehydrazinyl]-5-nitrobenzoic acid

2-[(2E)-2-ethylidenehydrazinyl]-5-nitrobenzoic acid (PubChem CID 155363342) has the molecular formula C9H9N3O4 and a molecular weight of 223.19 g/mol. Its IUPAC name is 2-[(2E)-2-ethylidenehydrazinyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(2E)-2-ethylidenehydrazinyl]-5-nitrobenzoic acid
PubChem CID155363342
Molecular FormulaC9H9N3O4
Molecular Weight223.19 g/mol
Exact Mass223.06
IUPAC Name2-[(2E)-2-ethylidenehydrazinyl]-5-nitrobenzoic acid
SMILESC/C=N/Nc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C9H9N3O4/c1-2-10-11-8-4-3-6(12(15)16)5-7(8)9(13)14/h2-5,11H,1H3,(H,13,14)/b10-2+
InChIKeyHGJMGFKUMBHZRH-WTDSWWLTSA-N
XLogP1.71
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

2-(2,2-dimethylhydrazinyl)-5-nitrobenzoic acid
CID 83016908
2-(2-methylpropanoylamino)-5-nitrobenzoic acid
CID 16770490
2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-5-nitrobenzoic acid
CID 106190000
5-nitro-2-(2,4,6-trimethylanilino)benzoic acid
CID 23941296
2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzoic acid
CID 5463188
5-nitro-2-(trifluoromethylsulfonylamino)benzoic acid
CID 63110787
2-(2,3-dimethylbutylamino)-5-nitrobenzoic acid
CID 64597325
2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid
CID 43214510
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid
CID 18405577
5-nitro-2-(pentylamino)benzoic acid
CID 29269659
bis(4-nitrophthalic acid);zirconium
CID 5176883
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-nitrobenzoic acid
CID 168566950

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-ethylidenehydrazinyl]-5-nitrobenzoic acid?
The IUPAC name of 2-[(2E)-2-ethylidenehydrazinyl]-5-nitrobenzoic acid (CID 155363342) is 2-[(2E)-2-ethylidenehydrazinyl]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[(2E)-2-ethylidenehydrazinyl]-5-nitrobenzoic acid?
The canonical SMILES for 2-[(2E)-2-ethylidenehydrazinyl]-5-nitrobenzoic acid is C/C=N/Nc1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-[(2E)-2-ethylidenehydrazinyl]-5-nitrobenzoic acid?
The InChIKey is HGJMGFKUMBHZRH-WTDSWWLTSA-N. The full InChI is InChI=1S/C9H9N3O4/c1-2-10-11-8-4-3-6(12(15)16)5-7(8)9(13)14/h2-5,11H,1H3,(H,13,14)/b10-2+.
What are the key properties of 2-[(2E)-2-ethylidenehydrazinyl]-5-nitrobenzoic acid?
2-[(2E)-2-ethylidenehydrazinyl]-5-nitrobenzoic acid has a molecular weight of 223.19 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-ethylidenehydrazinyl]-5-nitrobenzoic acid is sourced from PubChem (CID 155363342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).