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

C18H10N4O6 — CID 54706148

IUPAC(Z)-2-cyano-N-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide
SMILESN#C/C(C(=O)NN1C(=O)c2ccccc2C1=O)=C(/O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H10N4O6/c19-9-14(15(23)10-5-7-11(8-6-10)22(27)28)16(24)20-21-17(25)12-3-1-2-4-13(12)18(21)26/h1-8,23H,(H,20,24)/b15-14-
InChIKeyYZUNLEMWTSZJIG-PFONDFGASA-N
MW378.30 g/mol
LogP1.71
Rot. Bonds4

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

(Z)-2-cyano-N-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 54706148) has the molecular formula C18H10N4O6 and a molecular weight of 378.30 g/mol. Its IUPAC name is (Z)-2-cyano-N-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide
PubChem CID54706148
Molecular FormulaC18H10N4O6
Molecular Weight378.30 g/mol
Exact Mass378.06
IUPAC Name(Z)-2-cyano-N-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide
SMILESN#C/C(C(=O)NN1C(=O)c2ccccc2C1=O)=C(/O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H10N4O6/c19-9-14(15(23)10-5-7-11(8-6-10)22(27)28)16(24)20-21-17(25)12-3-1-2-4-13(12)18(21)26/h1-8,23H,(H,20,24)/b15-14-
InChIKeyYZUNLEMWTSZJIG-PFONDFGASA-N
XLogP1.71
TPSA153.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 51.71
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-(2,5-dioxopyrrolidin-1-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide
CID 54714326
N'-[2-cyano-3-hydroxy-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide
CID 54750096
2-[3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione
CID 71372646
N-(6,7-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide
CID 4022527
carbonic acid;nitrobenzene
CID 68662598
carbonic acid;nitrobenzene
CID 158100196
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide
CID 3956330
3-hydroxy-3-(4-nitrophenyl)-2-nitroso-N-phenylprop-2-enamide
CID 135510390
2-(4-nitrophenyl)-2-phenylethenone
CID 86199911
carbonic acid;methane;nitrobenzene
CID 173344007
benzenesulfonyl 4-nitrobenzoate
CID 11197556
2-(4-nitroanilino)-1,3-dioxoisoindole-5-carboxylate
CID 7284933

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide (CID 54706148) is (Z)-2-cyano-N-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide is N#C/C(C(=O)NN1C(=O)c2ccccc2C1=O)=C(/O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (Z)-2-cyano-N-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is YZUNLEMWTSZJIG-PFONDFGASA-N. The full InChI is InChI=1S/C18H10N4O6/c19-9-14(15(23)10-5-7-11(8-6-10)22(27)28)16(24)20-21-17(25)12-3-1-2-4-13(12)18(21)26/h1-8,23H,(H,20,24)/b15-14-.
What are the key properties of (Z)-2-cyano-N-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide?
(Z)-2-cyano-N-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 378.30 g/mol, XLogP of 1.71, 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-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 54706148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).