2,2,4-trimethyl-5-(4-nitrophenyl)-1,3-dioxolane

C12H15NO4 — CID 131850091

IUPAC2,2,4-trimethyl-5-(4-nitrophenyl)-1,3-dioxolane
SMILESCC1OC(C)(C)OC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO4/c1-8-11(17-12(2,3)16-8)9-4-6-10(7-5-9)13(14)15/h4-8,11H,1-3H3
InChIKeyLSZKSMSJRNOJRR-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.81
Rot. Bonds2

About 2,2,4-trimethyl-5-(4-nitrophenyl)-1,3-dioxolane

2,2,4-trimethyl-5-(4-nitrophenyl)-1,3-dioxolane (PubChem CID 131850091) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2,2,4-trimethyl-5-(4-nitrophenyl)-1,3-dioxolane.

Molecular Properties

Compound Name2,2,4-trimethyl-5-(4-nitrophenyl)-1,3-dioxolane
PubChem CID131850091
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name2,2,4-trimethyl-5-(4-nitrophenyl)-1,3-dioxolane
SMILESCC1OC(C)(C)OC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO4/c1-8-11(17-12(2,3)16-8)9-4-6-10(7-5-9)13(14)15/h4-8,11H,1-3H3
InChIKeyLSZKSMSJRNOJRR-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
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

4-(4-methoxyphenyl)-2,2,5-trimethyl-1,3-dioxolane
CID 56986398
2-(4-nitrophenyl)-3-propan-2-yloxirane
CID 175233760
(4S,5R)-4-methyl-5-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 13307960
1-[(1S,3S)-2,2-dibromo-3-methylcyclopropyl]-4-nitrobenzene
CID 914874
2,2-dichloro-N-[2,2-dimethyl-4-(4-nitrophenyl)-1,3-dioxan-5-yl]acetamide
CID 13448374
1,2,2-trimethyl-3-(4-nitrophenyl)aziridine
CID 162398179
(2R,3S)-2-ethenyl-3-(4-nitrophenyl)oxirane
CID 15358071
[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanol
CID 15678237
2,2,2-triethoxy-4,5-bis(4-nitrophenyl)-1,3,2λ5-dioxaphospholane
CID 23416862
trimethyl-[(E)-2-[(2R,3R)-3-(4-nitrophenyl)oxiran-2-yl]ethenyl]silane
CID 101241776
6,6-dimethyl-2-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
CID 13416112
2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-5-(4-nitrophenyl)-1,3-dioxolane?
The IUPAC name of 2,2,4-trimethyl-5-(4-nitrophenyl)-1,3-dioxolane (CID 131850091) is 2,2,4-trimethyl-5-(4-nitrophenyl)-1,3-dioxolane.
What is the SMILES notation for 2,2,4-trimethyl-5-(4-nitrophenyl)-1,3-dioxolane?
The canonical SMILES for 2,2,4-trimethyl-5-(4-nitrophenyl)-1,3-dioxolane is CC1OC(C)(C)OC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,2,4-trimethyl-5-(4-nitrophenyl)-1,3-dioxolane?
The InChIKey is LSZKSMSJRNOJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8-11(17-12(2,3)16-8)9-4-6-10(7-5-9)13(14)15/h4-8,11H,1-3H3.
What are the key properties of 2,2,4-trimethyl-5-(4-nitrophenyl)-1,3-dioxolane?
2,2,4-trimethyl-5-(4-nitrophenyl)-1,3-dioxolane has a molecular weight of 237.25 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-5-(4-nitrophenyl)-1,3-dioxolane is sourced from PubChem (CID 131850091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).