2,2-dimethyl-5-[2-nitro-1-(4-nitrophenyl)ethyl]-1,3-dioxane-4,6-dione

C14H14N2O8 — CID 56839893

IUPAC2,2-dimethyl-5-[2-nitro-1-(4-nitrophenyl)ethyl]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(C[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2)C(=O)O1
InChIInChI=1S/C14H14N2O8/c1-14(2)23-12(17)11(13(18)24-14)10(7-15(19)20)8-3-5-9(6-4-8)16(21)22/h3-6,10-11H,7H2,1-2H3
InChIKeyVVVALIOFEBGACR-UHFFFAOYSA-N
MW338.27 g/mol
LogP1.41
Rot. Bonds5

About 2,2-dimethyl-5-[2-nitro-1-(4-nitrophenyl)ethyl]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[2-nitro-1-(4-nitrophenyl)ethyl]-1,3-dioxane-4,6-dione (PubChem CID 56839893) has the molecular formula C14H14N2O8 and a molecular weight of 338.27 g/mol. Its IUPAC name is 2,2-dimethyl-5-[2-nitro-1-(4-nitrophenyl)ethyl]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[2-nitro-1-(4-nitrophenyl)ethyl]-1,3-dioxane-4,6-dione
PubChem CID56839893
Molecular FormulaC14H14N2O8
Molecular Weight338.27 g/mol
Exact Mass338.08
IUPAC Name2,2-dimethyl-5-[2-nitro-1-(4-nitrophenyl)ethyl]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(C[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2)C(=O)O1
InChIInChI=1S/C14H14N2O8/c1-14(2)23-12(17)11(13(18)24-14)10(7-15(19)20)8-3-5-9(6-4-8)16(21)22/h3-6,10-11H,7H2,1-2H3
InChIKeyVVVALIOFEBGACR-UHFFFAOYSA-N
XLogP1.41
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

2,2-dimethyl-5-(4-methyl-1-nitropentan-2-yl)-1,3-dioxane-4,6-dione
CID 25029947
tert-butyl (3R)-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-2-oxo-3H-indole-1-carboxylate
CID 73054951
1-nitro-4-(1,1,1-tribromo-3-nitropropan-2-yl)benzene
CID 25270711
bis(4-nitrophenyl)methanol
CID 12768612
6,6-dimethyl-2-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
CID 13416112
1-(1-iodoethyl)-4-nitrobenzene
CID 16663559
2,2,4-trimethyl-5-(4-nitrophenyl)-1,3-dioxolane
CID 131850091
1-(difluoromethyl)-4-nitrobenzene
CID 640443
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
2-ethylsulfonyl-1-(4-nitrophenyl)ethanol
CID 102548736
2-[1-(4-methylphenyl)-2-nitroethyl]cyclopentan-1-one
CID 10444650
(2S)-2-(4-methoxyphenyl)-6,6-dimethyl-1-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
CID 134832293

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[2-nitro-1-(4-nitrophenyl)ethyl]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[2-nitro-1-(4-nitrophenyl)ethyl]-1,3-dioxane-4,6-dione (CID 56839893) is 2,2-dimethyl-5-[2-nitro-1-(4-nitrophenyl)ethyl]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[2-nitro-1-(4-nitrophenyl)ethyl]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[2-nitro-1-(4-nitrophenyl)ethyl]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(C(C[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[2-nitro-1-(4-nitrophenyl)ethyl]-1,3-dioxane-4,6-dione?
The InChIKey is VVVALIOFEBGACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O8/c1-14(2)23-12(17)11(13(18)24-14)10(7-15(19)20)8-3-5-9(6-4-8)16(21)22/h3-6,10-11H,7H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-[2-nitro-1-(4-nitrophenyl)ethyl]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[2-nitro-1-(4-nitrophenyl)ethyl]-1,3-dioxane-4,6-dione has a molecular weight of 338.27 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[2-nitro-1-(4-nitrophenyl)ethyl]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 56839893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).