2,4-dimethyl-2-(4-nitrophenyl)-1,3-dioxane

C12H15NO4 — CID 12982692

IUPAC2,4-dimethyl-2-(4-nitrophenyl)-1,3-dioxane
SMILESCC1CCOC(C)(c2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C12H15NO4/c1-9-7-8-16-12(2,17-9)10-3-5-11(6-4-10)13(14)15/h3-6,9H,7-8H2,1-2H3
InChIKeyXJRHAEIUZFBOJN-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.59
Rot. Bonds2

About 2,4-dimethyl-2-(4-nitrophenyl)-1,3-dioxane

2,4-dimethyl-2-(4-nitrophenyl)-1,3-dioxane (PubChem CID 12982692) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2,4-dimethyl-2-(4-nitrophenyl)-1,3-dioxane.

Molecular Properties

Compound Name2,4-dimethyl-2-(4-nitrophenyl)-1,3-dioxane
PubChem CID12982692
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name2,4-dimethyl-2-(4-nitrophenyl)-1,3-dioxane
SMILESCC1CCOC(C)(c2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C12H15NO4/c1-9-7-8-16-12(2,17-9)10-3-5-11(6-4-10)13(14)15/h3-6,9H,7-8H2,1-2H3
InChIKeyXJRHAEIUZFBOJN-UHFFFAOYSA-N
XLogP2.59
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

chloromethane;2-(chloromethyl)-2-(4-nitrophenyl)-1,3-dioxolane
CID 143933657
2-methyl-2-(4-nitrophenyl)-1,3-oxazinane
CID 10398625
N-(4-nitrophenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 133377935
2-methyl-2-[(4-nitrophenyl)methyl]-1,3-dioxolane
CID 14086865
(4R,6S)-4,6-dimethyl-2-(4-nitrophenoxy)-2-oxido-1,3,2-dioxaphosphinan-2-ium
CID 100982764
1-[(1S)-2,2-dichloro-1-methylcyclopropyl]-4-nitrobenzene
CID 804648
2,2,4-trimethyl-5-(4-nitrophenyl)-1,3-dioxolane
CID 131850091
7a-methyl-3-(4-nitrophenyl)-5,6-dihydro-4H-furo[2,3-b]pyran-2-one
CID 137352979
(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-(4-nitrophenyl)oxane-2-carboxylic acid
CID 141203968
N-methyl-N-(4-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 79119011
N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine
CID 113336591
N-(4-nitrophenyl)oxan-4-amine
CID 43610359

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-2-(4-nitrophenyl)-1,3-dioxane?
The IUPAC name of 2,4-dimethyl-2-(4-nitrophenyl)-1,3-dioxane (CID 12982692) is 2,4-dimethyl-2-(4-nitrophenyl)-1,3-dioxane.
What is the SMILES notation for 2,4-dimethyl-2-(4-nitrophenyl)-1,3-dioxane?
The canonical SMILES for 2,4-dimethyl-2-(4-nitrophenyl)-1,3-dioxane is CC1CCOC(C)(c2ccc([N+](=O)[O-])cc2)O1.
What is the InChIKey of 2,4-dimethyl-2-(4-nitrophenyl)-1,3-dioxane?
The InChIKey is XJRHAEIUZFBOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-9-7-8-16-12(2,17-9)10-3-5-11(6-4-10)13(14)15/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 2,4-dimethyl-2-(4-nitrophenyl)-1,3-dioxane?
2,4-dimethyl-2-(4-nitrophenyl)-1,3-dioxane has a molecular weight of 237.25 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-2-(4-nitrophenyl)-1,3-dioxane is sourced from PubChem (CID 12982692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).