(2E)-N-(4-nitrophenyl)-2-[(3-nitrophenyl)methylidene]-3-oxobutanamide

C17H13N3O6 — CID 7912090

IUPAC(2E)-N-(4-nitrophenyl)-2-[(3-nitrophenyl)methylidene]-3-oxobutanamide
SMILESCC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13N3O6/c1-11(21)16(10-12-3-2-4-15(9-12)20(25)26)17(22)18-13-5-7-14(8-6-13)19(23)24/h2-10H,1H3,(H,18,22)/b16-10+
InChIKeyPXFXOWAEJLXFCF-MHWRWJLKSA-N
MW355.31 g/mol
LogP3.11
Rot. Bonds6

About (2E)-N-(4-nitrophenyl)-2-[(3-nitrophenyl)methylidene]-3-oxobutanamide

(2E)-N-(4-nitrophenyl)-2-[(3-nitrophenyl)methylidene]-3-oxobutanamide (PubChem CID 7912090) has the molecular formula C17H13N3O6 and a molecular weight of 355.31 g/mol. Its IUPAC name is (2E)-N-(4-nitrophenyl)-2-[(3-nitrophenyl)methylidene]-3-oxobutanamide.

Molecular Properties

Compound Name(2E)-N-(4-nitrophenyl)-2-[(3-nitrophenyl)methylidene]-3-oxobutanamide
PubChem CID7912090
Molecular FormulaC17H13N3O6
Molecular Weight355.31 g/mol
Exact Mass355.08
IUPAC Name(2E)-N-(4-nitrophenyl)-2-[(3-nitrophenyl)methylidene]-3-oxobutanamide
SMILESCC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13N3O6/c1-11(21)16(10-12-3-2-4-15(9-12)20(25)26)17(22)18-13-5-7-14(8-6-13)19(23)24/h2-10H,1H3,(H,18,22)/b16-10+
InChIKeyPXFXOWAEJLXFCF-MHWRWJLKSA-N
XLogP3.11
TPSA132.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 53.11
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'}

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Related Compounds

(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
(2E)-2-[(2-methoxyphenyl)methylidene]-N-(4-nitrophenyl)-3-oxobutanamide
CID 6523721
(E)-N-(4-chlorophenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 2269158
(Z)-N-(4-chlorophenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 1334103
(E)-N-(4-ethylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 126035738
2-fluoro-N-[(Z)-3-(4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 46497178
2-methoxyethyl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 2304792
2-acetamido-N-(3,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4926208
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 98535628
(Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 102180856
N-[3-(4-acetylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide
CID 1328040
(Z)-2-acetamido-N-(3-acetamido-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 54777092

Frequently Asked Questions

What is the IUPAC name of (2E)-N-(4-nitrophenyl)-2-[(3-nitrophenyl)methylidene]-3-oxobutanamide?
The IUPAC name of (2E)-N-(4-nitrophenyl)-2-[(3-nitrophenyl)methylidene]-3-oxobutanamide (CID 7912090) is (2E)-N-(4-nitrophenyl)-2-[(3-nitrophenyl)methylidene]-3-oxobutanamide.
What is the SMILES notation for (2E)-N-(4-nitrophenyl)-2-[(3-nitrophenyl)methylidene]-3-oxobutanamide?
The canonical SMILES for (2E)-N-(4-nitrophenyl)-2-[(3-nitrophenyl)methylidene]-3-oxobutanamide is CC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2E)-N-(4-nitrophenyl)-2-[(3-nitrophenyl)methylidene]-3-oxobutanamide?
The InChIKey is PXFXOWAEJLXFCF-MHWRWJLKSA-N. The full InChI is InChI=1S/C17H13N3O6/c1-11(21)16(10-12-3-2-4-15(9-12)20(25)26)17(22)18-13-5-7-14(8-6-13)19(23)24/h2-10H,1H3,(H,18,22)/b16-10+.
What are the key properties of (2E)-N-(4-nitrophenyl)-2-[(3-nitrophenyl)methylidene]-3-oxobutanamide?
(2E)-N-(4-nitrophenyl)-2-[(3-nitrophenyl)methylidene]-3-oxobutanamide has a molecular weight of 355.31 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(4-nitrophenyl)-2-[(3-nitrophenyl)methylidene]-3-oxobutanamide is sourced from PubChem (CID 7912090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).