(2,5-dioxopyrrolidin-1-yl) 3-(4,5-dimethoxy-2-nitrophenyl)-2-methylprop-2-enoate

C16H16N2O8 — CID 173280202

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-(4,5-dimethoxy-2-nitrophenyl)-2-methylprop-2-enoate
SMILESCOc1cc(C=C(C)C(=O)ON2C(=O)CCC2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H16N2O8/c1-9(16(21)26-17-14(19)4-5-15(17)20)6-10-7-12(24-2)13(25-3)8-11(10)18(22)23/h6-8H,4-5H2,1-3H3
InChIKeyUIOXXPZDIGDFLZ-UHFFFAOYSA-N
MW364.31 g/mol
LogP1.62
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) 3-(4,5-dimethoxy-2-nitrophenyl)-2-methylprop-2-enoate

(2,5-dioxopyrrolidin-1-yl) 3-(4,5-dimethoxy-2-nitrophenyl)-2-methylprop-2-enoate (PubChem CID 173280202) has the molecular formula C16H16N2O8 and a molecular weight of 364.31 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-(4,5-dimethoxy-2-nitrophenyl)-2-methylprop-2-enoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-(4,5-dimethoxy-2-nitrophenyl)-2-methylprop-2-enoate
PubChem CID173280202
Molecular FormulaC16H16N2O8
Molecular Weight364.31 g/mol
Exact Mass364.09
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-(4,5-dimethoxy-2-nitrophenyl)-2-methylprop-2-enoate
SMILESCOc1cc(C=C(C)C(=O)ON2C(=O)CCC2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H16N2O8/c1-9(16(21)26-17-14(19)4-5-15(17)20)6-10-7-12(24-2)13(25-3)8-11(10)18(22)23/h6-8H,4-5H2,1-3H3
InChIKeyUIOXXPZDIGDFLZ-UHFFFAOYSA-N
XLogP1.62
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl] (2,5-dioxopyrrolidin-1-yl) carbonate
CID 121371655
3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enal
CID 54315550
(E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 112720405
(Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 112720399
7-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[1-(5-methoxy-2-nitro-4-prop-2-enoyloxyphenyl)ethyl] heptanedioate
CID 170751512
5-methoxy-2-nitro-4-(3-oxobutan-2-yloxy)benzaldehyde
CID 62033628
(E)-N-(4-chlorophenyl)-2-cyano-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enamide
CID 7911657
ethyl (Z)-3-(5-bromo-4-methoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate
CID 5475329
5-methoxy-2-nitro-4-(3-oxobutoxy)benzaldehyde
CID 62033630
(1S,2R,6S,7R)-4-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7457887
(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
CID 30884440
(E)-3-(4-methoxy-2-nitrophenyl)-2-methylprop-2-enoic acid
CID 66774250

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-(4,5-dimethoxy-2-nitrophenyl)-2-methylprop-2-enoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-(4,5-dimethoxy-2-nitrophenyl)-2-methylprop-2-enoate (CID 173280202) is (2,5-dioxopyrrolidin-1-yl) 3-(4,5-dimethoxy-2-nitrophenyl)-2-methylprop-2-enoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-(4,5-dimethoxy-2-nitrophenyl)-2-methylprop-2-enoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-(4,5-dimethoxy-2-nitrophenyl)-2-methylprop-2-enoate is COc1cc(C=C(C)C(=O)ON2C(=O)CCC2=O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-(4,5-dimethoxy-2-nitrophenyl)-2-methylprop-2-enoate?
The InChIKey is UIOXXPZDIGDFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O8/c1-9(16(21)26-17-14(19)4-5-15(17)20)6-10-7-12(24-2)13(25-3)8-11(10)18(22)23/h6-8H,4-5H2,1-3H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-(4,5-dimethoxy-2-nitrophenyl)-2-methylprop-2-enoate?
(2,5-dioxopyrrolidin-1-yl) 3-(4,5-dimethoxy-2-nitrophenyl)-2-methylprop-2-enoate has a molecular weight of 364.31 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-(4,5-dimethoxy-2-nitrophenyl)-2-methylprop-2-enoate is sourced from PubChem (CID 173280202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).