(2Z)-4-acetyloxy-2-[(3-nitrophenyl)methylidene]-3-oxobutanoic acid

C13H11NO7 — CID 67915467

IUPAC(2Z)-4-acetyloxy-2-[(3-nitrophenyl)methylidene]-3-oxobutanoic acid
SMILESCC(=O)OCC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H11NO7/c1-8(15)21-7-12(16)11(13(17)18)6-9-3-2-4-10(5-9)14(19)20/h2-6H,7H2,1H3,(H,17,18)/b11-6-
InChIKeyKRAAPSGYQORTBH-WDZFZDKYSA-N
MW293.23 g/mol
LogP1.20
Rot. Bonds6

About (2Z)-4-acetyloxy-2-[(3-nitrophenyl)methylidene]-3-oxobutanoic acid

(2Z)-4-acetyloxy-2-[(3-nitrophenyl)methylidene]-3-oxobutanoic acid (PubChem CID 67915467) has the molecular formula C13H11NO7 and a molecular weight of 293.23 g/mol. Its IUPAC name is (2Z)-4-acetyloxy-2-[(3-nitrophenyl)methylidene]-3-oxobutanoic acid.

Molecular Properties

Compound Name(2Z)-4-acetyloxy-2-[(3-nitrophenyl)methylidene]-3-oxobutanoic acid
PubChem CID67915467
Molecular FormulaC13H11NO7
Molecular Weight293.23 g/mol
Exact Mass293.05
IUPAC Name(2Z)-4-acetyloxy-2-[(3-nitrophenyl)methylidene]-3-oxobutanoic acid
SMILESCC(=O)OCC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H11NO7/c1-8(15)21-7-12(16)11(13(17)18)6-9-3-2-4-10(5-9)14(19)20/h2-6H,7H2,1H3,(H,17,18)/b11-6-
InChIKeyKRAAPSGYQORTBH-WDZFZDKYSA-N
XLogP1.20
TPSA123.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.23
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2Z)-4-acetyloxy-2-[(3-nitrophenyl)methylidene]-3-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (Z)-2-(acetyloxymethyl)-3-(3-nitrophenyl)prop-2-enoate
CID 134918559
1-(3-nitrophenyl)prop-1-en-2-yl acetate
CID 131853460
2-methoxyethyl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 2304792
[(E)-3-phenylprop-2-enyl] (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 135056228
2-phenylethyl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 71397058
1-[(Z)-2-iodoprop-1-enyl]-3-nitrobenzene
CID 11822354
methyl 4-methylsulfanyl-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 54086739
(Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 102180856
(Z)-1-(diethylamino)-2-(3-nitrophenyl)ethenol
CID 139242791
(E)-3-(3-nitrophenyl)prop-2-en-1-amine
CID 19966844
methyl (2E)-2-[(3-nitrophenyl)methylidene]butanoate
CID 59654824
(Z)-2-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid
CID 112721309

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-acetyloxy-2-[(3-nitrophenyl)methylidene]-3-oxobutanoic acid?
The IUPAC name of (2Z)-4-acetyloxy-2-[(3-nitrophenyl)methylidene]-3-oxobutanoic acid (CID 67915467) is (2Z)-4-acetyloxy-2-[(3-nitrophenyl)methylidene]-3-oxobutanoic acid.
What is the SMILES notation for (2Z)-4-acetyloxy-2-[(3-nitrophenyl)methylidene]-3-oxobutanoic acid?
The canonical SMILES for (2Z)-4-acetyloxy-2-[(3-nitrophenyl)methylidene]-3-oxobutanoic acid is CC(=O)OCC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (2Z)-4-acetyloxy-2-[(3-nitrophenyl)methylidene]-3-oxobutanoic acid?
The InChIKey is KRAAPSGYQORTBH-WDZFZDKYSA-N. The full InChI is InChI=1S/C13H11NO7/c1-8(15)21-7-12(16)11(13(17)18)6-9-3-2-4-10(5-9)14(19)20/h2-6H,7H2,1H3,(H,17,18)/b11-6-.
What are the key properties of (2Z)-4-acetyloxy-2-[(3-nitrophenyl)methylidene]-3-oxobutanoic acid?
(2Z)-4-acetyloxy-2-[(3-nitrophenyl)methylidene]-3-oxobutanoic acid has a molecular weight of 293.23 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-acetyloxy-2-[(3-nitrophenyl)methylidene]-3-oxobutanoic acid is sourced from PubChem (CID 67915467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).