4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzoic acid

C15H13N3O4 — CID 3974625

IUPAC4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzoic acid
SMILESCC(=NNc1ccc(C(=O)O)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O4/c1-10(12-3-2-4-14(9-12)18(21)22)16-17-13-7-5-11(6-8-13)15(19)20/h2-9,17H,1H3,(H,19,20)
InChIKeyNBRBRUXMNHUYBM-UHFFFAOYSA-N
MW299.29 g/mol
LogP3.13
Rot. Bonds5

About 4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzoic acid

4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzoic acid (PubChem CID 3974625) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is 4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzoic acid
PubChem CID3974625
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Name4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzoic acid
SMILESCC(=NNc1ccc(C(=O)O)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O4/c1-10(12-3-2-4-14(9-12)18(21)22)16-17-13-7-5-11(6-8-13)15(19)20/h2-9,17H,1H3,(H,19,20)
InChIKeyNBRBRUXMNHUYBM-UHFFFAOYSA-N
XLogP3.13
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

4-nitro-N-[(Z)-1-phenylethylideneamino]aniline
CID 6104616
4-[(2Z)-2-[1-(3-aminophenyl)ethylidene]hydrazinyl]benzoic acid
CID 9013147
N,N'-bis[(Z)-1-(3-nitrophenyl)ethylideneamino]oxamide
CID 6310047
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
3-nitro-N-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]aniline
CID 46566982
4-[(2Z)-2-[1-[3-(trifluoromethyl)phenyl]ethylidene]hydrazinyl]benzoic acid
CID 6083934
N-[(Z)-1-(3,4-difluorophenyl)ethylideneamino]-3-nitroaniline
CID 9077213
4-[(2Z)-2-(1-nitroethylidene)hydrazinyl]benzoic acid
CID 50887410
4-(3-nitrobenzoyl)benzoic acid
CID 803392
1-[N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]-3-nitrobenzene
CID 3956299
3-nitro-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 4148309
4-bromo-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]benzamide
CID 6067087

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzoic acid (CID 3974625) is 4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzoic acid is CC(=NNc1ccc(C(=O)O)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzoic acid?
The InChIKey is NBRBRUXMNHUYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4/c1-10(12-3-2-4-14(9-12)18(21)22)16-17-13-7-5-11(6-8-13)15(19)20/h2-9,17H,1H3,(H,19,20).
What are the key properties of 4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzoic acid?
4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzoic acid has a molecular weight of 299.29 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 3974625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).