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

C14H19NO4 — CID 10378183

IUPAC2,4,4,5,5-pentamethyl-2-(3-nitrophenyl)-1,3-dioxolane
SMILESCC1(c2cccc([N+](=O)[O-])c2)OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H19NO4/c1-12(2)13(3,4)19-14(5,18-12)10-7-6-8-11(9-10)15(16)17/h6-9H,1-5H3
InChIKeyCTGBEJIHQMICES-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.37
Rot. Bonds2

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

2,4,4,5,5-pentamethyl-2-(3-nitrophenyl)-1,3-dioxolane (PubChem CID 10378183) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2,4,4,5,5-pentamethyl-2-(3-nitrophenyl)-1,3-dioxolane.

Molecular Properties

Compound Name2,4,4,5,5-pentamethyl-2-(3-nitrophenyl)-1,3-dioxolane
PubChem CID10378183
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2,4,4,5,5-pentamethyl-2-(3-nitrophenyl)-1,3-dioxolane
SMILESCC1(c2cccc([N+](=O)[O-])c2)OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H19NO4/c1-12(2)13(3,4)19-14(5,18-12)10-7-6-8-11(9-10)15(16)17/h6-9H,1-5H3
InChIKeyCTGBEJIHQMICES-UHFFFAOYSA-N
XLogP3.37
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.37
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

dimethyl 2-methyl-2-(3-nitrophenyl)-1,3-dioxolane-4,5-dicarboxylate
CID 134935763
[1-(3-nitrophenyl)cyclopropyl]methanol
CID 131010152
1-methyl-3-nitrobenzene
CID 7422
3-methyl-1-(3-nitrophenyl)cyclobutane-1-carboxamide
CID 178119315
2-methyl-2-(3-nitrophenyl)-1,3-dihydroperimidine
CID 169490577
3-methyl-3-(3-nitrophenyl)pyrrolidine-2,5-dione
CID 43155325
1-[5-(3-nitrophenyl)furan-2-yl]ethanol
CID 62499247
1-methyl-3-nitrobenzene chloride
CID 20509973
bis(3-nitrophenyl)diazene
CID 10858607
azane;1-methyl-3-nitrobenzene
CID 174504430
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
2-[3-(3-nitrophenyl)oxetan-3-yl]ethyl methanesulfonate
CID 171753312

Frequently Asked Questions

What is the IUPAC name of 2,4,4,5,5-pentamethyl-2-(3-nitrophenyl)-1,3-dioxolane?
The IUPAC name of 2,4,4,5,5-pentamethyl-2-(3-nitrophenyl)-1,3-dioxolane (CID 10378183) is 2,4,4,5,5-pentamethyl-2-(3-nitrophenyl)-1,3-dioxolane.
What is the SMILES notation for 2,4,4,5,5-pentamethyl-2-(3-nitrophenyl)-1,3-dioxolane?
The canonical SMILES for 2,4,4,5,5-pentamethyl-2-(3-nitrophenyl)-1,3-dioxolane is CC1(c2cccc([N+](=O)[O-])c2)OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2,4,4,5,5-pentamethyl-2-(3-nitrophenyl)-1,3-dioxolane?
The InChIKey is CTGBEJIHQMICES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-12(2)13(3,4)19-14(5,18-12)10-7-6-8-11(9-10)15(16)17/h6-9H,1-5H3.
What are the key properties of 2,4,4,5,5-pentamethyl-2-(3-nitrophenyl)-1,3-dioxolane?
2,4,4,5,5-pentamethyl-2-(3-nitrophenyl)-1,3-dioxolane has a molecular weight of 265.31 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4,5,5-pentamethyl-2-(3-nitrophenyl)-1,3-dioxolane is sourced from PubChem (CID 10378183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).