[1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl] (2,5-dioxopyrrolidin-1-yl) carbonate

C18H22N2O9 — CID 121371655

IUPAC[1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl] (2,5-dioxopyrrolidin-1-yl) carbonate
SMILESCOc1cc(C(CC(C)C)OC(=O)ON2C(=O)CCC2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H22N2O9/c1-10(2)7-13(28-18(23)29-19-16(21)5-6-17(19)22)11-8-14(26-3)15(27-4)9-12(11)20(24)25/h8-10,13H,5-7H2,1-4H3
InChIKeyZCLGYGLMHSIPDF-UHFFFAOYSA-N
MW410.38 g/mol
LogP2.92
Rot. Bonds8

About [1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl] (2,5-dioxopyrrolidin-1-yl) carbonate

[1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl] (2,5-dioxopyrrolidin-1-yl) carbonate (PubChem CID 121371655) has the molecular formula C18H22N2O9 and a molecular weight of 410.38 g/mol. Its IUPAC name is [1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl] (2,5-dioxopyrrolidin-1-yl) carbonate.

Molecular Properties

Compound Name[1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl] (2,5-dioxopyrrolidin-1-yl) carbonate
PubChem CID121371655
Molecular FormulaC18H22N2O9
Molecular Weight410.38 g/mol
Exact Mass410.13
IUPAC Name[1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl] (2,5-dioxopyrrolidin-1-yl) carbonate
SMILESCOc1cc(C(CC(C)C)OC(=O)ON2C(=O)CCC2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H22N2O9/c1-10(2)7-13(28-18(23)29-19-16(21)5-6-17(19)22)11-8-14(26-3)15(27-4)9-12(11)20(24)25/h8-10,13H,5-7H2,1-4H3
InChIKeyZCLGYGLMHSIPDF-UHFFFAOYSA-N
XLogP2.92
TPSA134.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl] (2,5-dioxopyrrolidin-1-yl) carbonate 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

(2,5-dioxopyrrolidin-1-yl) 1-[5-methoxy-2-nitro-4-[4-oxo-7-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]heptoxy]phenyl]ethyl carbonate
CID 157433599
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916122
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121
7-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[1-(5-methoxy-2-nitro-4-prop-2-enoyloxyphenyl)ethyl] heptanedioate
CID 170751512
1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171282455
(2,5-dioxopyrrolidin-1-yl) 3-(4,5-dimethoxy-2-nitrophenyl)-2-methylprop-2-enoate
CID 173280202
1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentyl]piperazine
CID 171311221
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol
CID 83008421
1-(4,5-dimethoxy-2-nitrophenyl)-N-methylethanamine
CID 143593271
2-(4,5-dimethoxy-2-nitrophenyl)-2-hydroxyacetonitrile
CID 171371576
2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid
CID 53419103
1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentan-2-ol
CID 83008622

Frequently Asked Questions

What is the IUPAC name of [1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl] (2,5-dioxopyrrolidin-1-yl) carbonate?
The IUPAC name of [1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl] (2,5-dioxopyrrolidin-1-yl) carbonate (CID 121371655) is [1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl] (2,5-dioxopyrrolidin-1-yl) carbonate.
What is the SMILES notation for [1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl] (2,5-dioxopyrrolidin-1-yl) carbonate?
The canonical SMILES for [1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl] (2,5-dioxopyrrolidin-1-yl) carbonate is COc1cc(C(CC(C)C)OC(=O)ON2C(=O)CCC2=O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of [1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl] (2,5-dioxopyrrolidin-1-yl) carbonate?
The InChIKey is ZCLGYGLMHSIPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O9/c1-10(2)7-13(28-18(23)29-19-16(21)5-6-17(19)22)11-8-14(26-3)15(27-4)9-12(11)20(24)25/h8-10,13H,5-7H2,1-4H3.
What are the key properties of [1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl] (2,5-dioxopyrrolidin-1-yl) carbonate?
[1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl] (2,5-dioxopyrrolidin-1-yl) carbonate has a molecular weight of 410.38 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl] (2,5-dioxopyrrolidin-1-yl) carbonate is sourced from PubChem (CID 121371655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).