(Z)-2-cyano-N-(2,5-dioxopyrrolidin-1-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide

C14H10N4O6 — CID 54714326

IUPAC(Z)-2-cyano-N-(2,5-dioxopyrrolidin-1-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide
SMILESN#C/C(C(=O)NN1C(=O)CCC1=O)=C(/O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10N4O6/c15-7-10(14(22)16-17-11(19)5-6-12(17)20)13(21)8-1-3-9(4-2-8)18(23)24/h1-4,21H,5-6H2,(H,16,22)/b13-10-
InChIKeyBKZTZPHPVCLKFM-RAXLEYEMSA-N
MW330.26 g/mol
LogP0.57
Rot. Bonds4

About (Z)-2-cyano-N-(2,5-dioxopyrrolidin-1-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide

(Z)-2-cyano-N-(2,5-dioxopyrrolidin-1-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 54714326) has the molecular formula C14H10N4O6 and a molecular weight of 330.26 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,5-dioxopyrrolidin-1-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2,5-dioxopyrrolidin-1-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide
PubChem CID54714326
Molecular FormulaC14H10N4O6
Molecular Weight330.26 g/mol
Exact Mass330.06
IUPAC Name(Z)-2-cyano-N-(2,5-dioxopyrrolidin-1-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide
SMILESN#C/C(C(=O)NN1C(=O)CCC1=O)=C(/O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10N4O6/c15-7-10(14(22)16-17-11(19)5-6-12(17)20)13(21)8-1-3-9(4-2-8)18(23)24/h1-4,21H,5-6H2,(H,16,22)/b13-10-
InChIKeyBKZTZPHPVCLKFM-RAXLEYEMSA-N
XLogP0.57
TPSA153.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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

(Z)-2-cyano-N-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide
CID 54706148
N'-[2-cyano-3-hydroxy-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide
CID 54750096
ethyl (Z)-2-cyano-3-hydroxy-3-[4-[(4-nitrobenzoyl)amino]phenyl]prop-2-enoate
CID 54677749
(E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enenitrile
CID 168850012
1-[2-(4-nitrophenyl)-2-oxoethyl]piperidin-2-one
CID 62024655
1-(2,5-dioxopyrrolidin-1-yl)-1-(4-nitrophenyl)-N-phenylmethanimine oxide
CID 13204300
(Z)-3-hydroxy-3-(4-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 135498869
1-(4-nitrobenzoyl)pyrrolidin-2-one
CID 829246
potassium;hydride;4-nitrobenzenecarbothioic S-acid
CID 173400716
cesium;hydride;4-nitrobenzoic acid
CID 174438488
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
3-hydroxy-3-(4-nitrophenyl)-2-nitroso-N-phenylprop-2-enamide
CID 135510390

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2,5-dioxopyrrolidin-1-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2,5-dioxopyrrolidin-1-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide (CID 54714326) is (Z)-2-cyano-N-(2,5-dioxopyrrolidin-1-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2,5-dioxopyrrolidin-1-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2,5-dioxopyrrolidin-1-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide is N#C/C(C(=O)NN1C(=O)CCC1=O)=C(/O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (Z)-2-cyano-N-(2,5-dioxopyrrolidin-1-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is BKZTZPHPVCLKFM-RAXLEYEMSA-N. The full InChI is InChI=1S/C14H10N4O6/c15-7-10(14(22)16-17-11(19)5-6-12(17)20)13(21)8-1-3-9(4-2-8)18(23)24/h1-4,21H,5-6H2,(H,16,22)/b13-10-.
What are the key properties of (Z)-2-cyano-N-(2,5-dioxopyrrolidin-1-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide?
(Z)-2-cyano-N-(2,5-dioxopyrrolidin-1-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 330.26 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2,5-dioxopyrrolidin-1-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 54714326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).