5,5-diethyl-2-(3-methoxy-2-nitrophenyl)-1,3-dioxane-4,6-dione

C15H17NO7 — CID 90872695

IUPAC5,5-diethyl-2-(3-methoxy-2-nitrophenyl)-1,3-dioxane-4,6-dione
SMILESCCC1(CC)C(=O)OC(c2cccc(OC)c2[N+](=O)[O-])OC1=O
InChIInChI=1S/C15H17NO7/c1-4-15(5-2)13(17)22-12(23-14(15)18)9-7-6-8-10(21-3)11(9)16(19)20/h6-8,12H,4-5H2,1-3H3
InChIKeyNAIVANXPCDFGEF-UHFFFAOYSA-N
MW323.30 g/mol
LogP2.51
Rot. Bonds5

About 5,5-diethyl-2-(3-methoxy-2-nitrophenyl)-1,3-dioxane-4,6-dione

5,5-diethyl-2-(3-methoxy-2-nitrophenyl)-1,3-dioxane-4,6-dione (PubChem CID 90872695) has the molecular formula C15H17NO7 and a molecular weight of 323.30 g/mol. Its IUPAC name is 5,5-diethyl-2-(3-methoxy-2-nitrophenyl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5,5-diethyl-2-(3-methoxy-2-nitrophenyl)-1,3-dioxane-4,6-dione
PubChem CID90872695
Molecular FormulaC15H17NO7
Molecular Weight323.30 g/mol
Exact Mass323.10
IUPAC Name5,5-diethyl-2-(3-methoxy-2-nitrophenyl)-1,3-dioxane-4,6-dione
SMILESCCC1(CC)C(=O)OC(c2cccc(OC)c2[N+](=O)[O-])OC1=O
InChIInChI=1S/C15H17NO7/c1-4-15(5-2)13(17)22-12(23-14(15)18)9-7-6-8-10(21-3)11(9)16(19)20/h6-8,12H,4-5H2,1-3H3
InChIKeyNAIVANXPCDFGEF-UHFFFAOYSA-N
XLogP2.51
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5,5-diethyl-2-(3-methoxy-2-nitrophenyl)-1,3-dioxane-4,6-dione 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-(3-methoxy-2-nitrophenoxy)phenyl]methanol
CID 107713464
8-methoxy-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol
CID 53360870
N,N-diethyl-2-(3-methoxy-2-nitrophenoxy)ethanamine
CID 142721434
1-methoxy-2-nitro-3-[(Z)-2-nitrobut-1-enyl]benzene
CID 101110358
(3-methoxy-2-nitrophenyl)hydrazine
CID 80909118
1-methyl-2-nitro-3-[3,3,4,4-tetrafluoro-2-(3-methyl-2-nitrophenoxy)cyclobuten-1-yl]oxybenzene
CID 121234928
(5S)-5-(2-methoxyphenyl)-3,3-dimethyloxolan-2-one
CID 155935569
(3aS,4S,9bS)-6-methoxy-4-(4-methylphenyl)-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole
CID 10020075
3-[(4-fluorophenyl)methyl]-2-(3-methoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 73334573
N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-methoxy-2-nitroaniline
CID 104917678
(1R,3aS,4S,9bS)-6-methoxy-1-methyl-3a-nitro-4-phenyl-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole
CID 10315124
3-(3-methoxy-2-nitrophenyl)-N,N-dimethylpropan-1-amine
CID 170865199

Frequently Asked Questions

What is the IUPAC name of 5,5-diethyl-2-(3-methoxy-2-nitrophenyl)-1,3-dioxane-4,6-dione?
The IUPAC name of 5,5-diethyl-2-(3-methoxy-2-nitrophenyl)-1,3-dioxane-4,6-dione (CID 90872695) is 5,5-diethyl-2-(3-methoxy-2-nitrophenyl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5,5-diethyl-2-(3-methoxy-2-nitrophenyl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 5,5-diethyl-2-(3-methoxy-2-nitrophenyl)-1,3-dioxane-4,6-dione is CCC1(CC)C(=O)OC(c2cccc(OC)c2[N+](=O)[O-])OC1=O.
What is the InChIKey of 5,5-diethyl-2-(3-methoxy-2-nitrophenyl)-1,3-dioxane-4,6-dione?
The InChIKey is NAIVANXPCDFGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO7/c1-4-15(5-2)13(17)22-12(23-14(15)18)9-7-6-8-10(21-3)11(9)16(19)20/h6-8,12H,4-5H2,1-3H3.
What are the key properties of 5,5-diethyl-2-(3-methoxy-2-nitrophenyl)-1,3-dioxane-4,6-dione?
5,5-diethyl-2-(3-methoxy-2-nitrophenyl)-1,3-dioxane-4,6-dione has a molecular weight of 323.30 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethyl-2-(3-methoxy-2-nitrophenyl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 90872695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).