(2E)-4-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxobutanoic acid

C16H11ClN4O7 — CID 6108032

IUPAC(2E)-4-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxobutanoic acid
SMILESO=C(O)/C(CC(=O)c1ccc(Cl)cc1)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H11ClN4O7/c17-10-3-1-9(2-4-10)15(22)8-13(16(23)24)19-18-12-6-5-11(20(25)26)7-14(12)21(27)28/h1-7,18H,8H2,(H,23,24)/b19-13+
InChIKeyQXLXMMFVSQRUMS-CPNJWEJPSA-N
MW406.74 g/mol
LogP3.28
Rot. Bonds8

About (2E)-4-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxobutanoic acid

(2E)-4-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxobutanoic acid (PubChem CID 6108032) has the molecular formula C16H11ClN4O7 and a molecular weight of 406.74 g/mol. Its IUPAC name is (2E)-4-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2E)-4-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxobutanoic acid
PubChem CID6108032
Molecular FormulaC16H11ClN4O7
Molecular Weight406.74 g/mol
Exact Mass406.03
IUPAC Name(2E)-4-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxobutanoic acid
SMILESO=C(O)/C(CC(=O)c1ccc(Cl)cc1)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H11ClN4O7/c17-10-3-1-9(2-4-10)15(22)8-13(16(23)24)19-18-12-6-5-11(20(25)26)7-14(12)21(27)28/h1-7,18H,8H2,(H,23,24)/b19-13+
InChIKeyQXLXMMFVSQRUMS-CPNJWEJPSA-N
XLogP3.28
TPSA165.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.74
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 6138465
N-[(E)-[1-(4-chlorophenyl)-2-pyridin-1-ium-1-ylethylidene]amino]-2,4-dinitroaniline
CID 45045290
N-[(Z)-[1-(4-chlorophenyl)-2-pyridin-1-ium-1-ylethylidene]amino]-2,4-dinitroaniline
CID 6048573
1-[2-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]pyridin-1-ium-4-amine
CID 5169736
N-[(E)-[1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethylidene]amino]-2,4-dinitroaniline
CID 45045292
dimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate
CID 5378691
N-(benzhydrylideneamino)-2,4-dinitroaniline
CID 139071012
N-[(Z)-[1-(4-chlorophenyl)-2-(2,4-dimethylpyridin-1-ium-1-yl)ethylidene]amino]-2,4-dinitroaniline
CID 6090370
methyl 3-bromo-2-[(2,4-dinitrophenyl)hydrazinylidene]propanoate
CID 151575271
N-(2-methylpent-1-en-3-ylideneamino)-2,4-dinitroaniline
CID 131875295
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methylpentanoic acid
CID 14777756

Frequently Asked Questions

What is the IUPAC name of (2E)-4-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxobutanoic acid?
The IUPAC name of (2E)-4-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxobutanoic acid (CID 6108032) is (2E)-4-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxobutanoic acid.
What is the SMILES notation for (2E)-4-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxobutanoic acid?
The canonical SMILES for (2E)-4-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxobutanoic acid is O=C(O)/C(CC(=O)c1ccc(Cl)cc1)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (2E)-4-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxobutanoic acid?
The InChIKey is QXLXMMFVSQRUMS-CPNJWEJPSA-N. The full InChI is InChI=1S/C16H11ClN4O7/c17-10-3-1-9(2-4-10)15(22)8-13(16(23)24)19-18-12-6-5-11(20(25)26)7-14(12)21(27)28/h1-7,18H,8H2,(H,23,24)/b19-13+.
What are the key properties of (2E)-4-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxobutanoic acid?
(2E)-4-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxobutanoic acid has a molecular weight of 406.74 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxobutanoic acid is sourced from PubChem (CID 6108032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).