dimethyl 2-methyl-2-(3-nitrophenyl)-1,3-dioxolane-4,5-dicarboxylate

C14H15NO8 — CID 134935763

IUPACdimethyl 2-methyl-2-(3-nitrophenyl)-1,3-dioxolane-4,5-dicarboxylate
SMILESCOC(=O)C1OC(C)(c2cccc([N+](=O)[O-])c2)OC1C(=O)OC
InChIInChI=1S/C14H15NO8/c1-14(8-5-4-6-9(7-8)15(18)19)22-10(12(16)20-2)11(23-14)13(17)21-3/h4-7,10-11H,1-3H3
InChIKeyPBZBAIOWHGIJBP-UHFFFAOYSA-N
MW325.27 g/mol
LogP0.90
Rot. Bonds4

About dimethyl 2-methyl-2-(3-nitrophenyl)-1,3-dioxolane-4,5-dicarboxylate

dimethyl 2-methyl-2-(3-nitrophenyl)-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 134935763) has the molecular formula C14H15NO8 and a molecular weight of 325.27 g/mol. Its IUPAC name is dimethyl 2-methyl-2-(3-nitrophenyl)-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-methyl-2-(3-nitrophenyl)-1,3-dioxolane-4,5-dicarboxylate
PubChem CID134935763
Molecular FormulaC14H15NO8
Molecular Weight325.27 g/mol
Exact Mass325.08
IUPAC Namedimethyl 2-methyl-2-(3-nitrophenyl)-1,3-dioxolane-4,5-dicarboxylate
SMILESCOC(=O)C1OC(C)(c2cccc([N+](=O)[O-])c2)OC1C(=O)OC
InChIInChI=1S/C14H15NO8/c1-14(8-5-4-6-9(7-8)15(18)19)22-10(12(16)20-2)11(23-14)13(17)21-3/h4-7,10-11H,1-3H3
InChIKeyPBZBAIOWHGIJBP-UHFFFAOYSA-N
XLogP0.90
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 2-methyl-2-(3-nitrophenyl)-1,3-dioxolane-4,5-dicarboxylate 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

2,4,4,5,5-pentamethyl-2-(3-nitrophenyl)-1,3-dioxolane
CID 10378183
methyl N-[(1S,2R)-2-(hydroxymethyl)-1-(3-nitrophenyl)cyclopropyl]carbamate
CID 71203985
dimethyl 1-methyl-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
CID 15033949
3-methyl-1-(3-nitrophenyl)cyclobutane-1-carboxamide
CID 178119315
ethane;methyl 3-nitrobenzoate
CID 166455377
1,3-dinitrobenzene;methyl benzoate
CID 174443884
ethyl 3-(chloromethyl)-2-methyl-2-(3-nitrophenyl)cyclopropane-1-carboxylate
CID 22141336
methyl 4-hydroxy-4-(3-nitrophenyl)butanoate
CID 54942556
ethyl 2-[3-fluoro-1-(3-nitrophenyl)cyclobutyl]acetate
CID 164869402
methyl 4-(3-nitrophenyl)morpholine-2-carboxylate
CID 78926285
dimethyl (1S,2R)-4-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohexa-3,5-diene-1,3-dicarboxylate
CID 54683855
sodium 2-(3-nitrophenyl)acetate
CID 20571503

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyl-2-(3-nitrophenyl)-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-methyl-2-(3-nitrophenyl)-1,3-dioxolane-4,5-dicarboxylate (CID 134935763) is dimethyl 2-methyl-2-(3-nitrophenyl)-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-methyl-2-(3-nitrophenyl)-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-methyl-2-(3-nitrophenyl)-1,3-dioxolane-4,5-dicarboxylate is COC(=O)C1OC(C)(c2cccc([N+](=O)[O-])c2)OC1C(=O)OC.
What is the InChIKey of dimethyl 2-methyl-2-(3-nitrophenyl)-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is PBZBAIOWHGIJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO8/c1-14(8-5-4-6-9(7-8)15(18)19)22-10(12(16)20-2)11(23-14)13(17)21-3/h4-7,10-11H,1-3H3.
What are the key properties of dimethyl 2-methyl-2-(3-nitrophenyl)-1,3-dioxolane-4,5-dicarboxylate?
dimethyl 2-methyl-2-(3-nitrophenyl)-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 325.27 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-2-(3-nitrophenyl)-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 134935763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).