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

C12H13N3O5 — CID 3478000

IUPAC4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-4-oxobutanoic acid
SMILESCC(=NNC(=O)CCC(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O5/c1-8(13-14-11(16)5-6-12(17)18)9-3-2-4-10(7-9)15(19)20/h2-4,7H,5-6H2,1H3,(H,14,16)(H,17,18)
InChIKeyWEOHZRWECRFOCK-UHFFFAOYSA-N
MW279.25 g/mol
LogP1.30
Rot. Bonds6

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

4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-4-oxobutanoic acid (PubChem CID 3478000) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is 4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-4-oxobutanoic acid
PubChem CID3478000
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-4-oxobutanoic acid
SMILESCC(=NNC(=O)CCC(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O5/c1-8(13-14-11(16)5-6-12(17)18)9-3-2-4-10(7-9)15(19)20/h2-4,7H,5-6H2,1H3,(H,14,16)(H,17,18)
InChIKeyWEOHZRWECRFOCK-UHFFFAOYSA-N
XLogP1.30
TPSA121.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 51.30
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

N'-[1-(3-nitrophenyl)ethylideneamino]-N-phenylbutanediamide
CID 3495200
N,N'-bis[(Z)-1-(3-nitrophenyl)ethylideneamino]oxamide
CID 6310047
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
3-cyclohexyl-N-[(E)-1-(3-nitrophenyl)ethylideneamino]propanamide
CID 117071464
2-(4-ethylphenyl)-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide
CID 126369200
2-(3,4-dimethylphenyl)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
CID 4014223
2-(3,5-dimethylphenoxy)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
CID 927162
N-(4-nitrophenyl)-N'-[(Z)-1-phenylethylideneamino]butanediamide
CID 6020436
[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 5391961
2-(2,4-dimethylanilino)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
CID 968312
2-(2-methylphenoxy)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]acetamide
CID 5404940
N,N'-bis[1-(3-nitrophenyl)propylideneamino]hexanediamide
CID 3943265

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-4-oxobutanoic acid (CID 3478000) is 4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-4-oxobutanoic acid is CC(=NNC(=O)CCC(=O)O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-4-oxobutanoic acid?
The InChIKey is WEOHZRWECRFOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c1-8(13-14-11(16)5-6-12(17)18)9-3-2-4-10(7-9)15(19)20/h2-4,7H,5-6H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-4-oxobutanoic acid?
4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-4-oxobutanoic acid has a molecular weight of 279.25 g/mol, XLogP of 1.30, 6 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]-4-oxobutanoic acid is sourced from PubChem (CID 3478000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).