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

C13H17NO4 — CID 134935766

IUPAC4,4,5,5-tetramethyl-2-(2-nitrophenyl)-1,3-dioxolane
SMILESCC1(C)OC(c2ccccc2[N+](=O)[O-])OC1(C)C
InChIInChI=1S/C13H17NO4/c1-12(2)13(3,4)18-11(17-12)9-7-5-6-8-10(9)14(15)16/h5-8,11H,1-4H3
InChIKeyIJTJAFDTBLTNTC-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.20
Rot. Bonds2

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

4,4,5,5-tetramethyl-2-(2-nitrophenyl)-1,3-dioxolane (PubChem CID 134935766) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(2-nitrophenyl)-1,3-dioxolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(2-nitrophenyl)-1,3-dioxolane
PubChem CID134935766
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4,4,5,5-tetramethyl-2-(2-nitrophenyl)-1,3-dioxolane
SMILESCC1(C)OC(c2ccccc2[N+](=O)[O-])OC1(C)C
InChIInChI=1S/C13H17NO4/c1-12(2)13(3,4)18-11(17-12)9-7-5-6-8-10(9)14(15)16/h5-8,11H,1-4H3
InChIKeyIJTJAFDTBLTNTC-UHFFFAOYSA-N
XLogP3.20
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.20
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'}

Analyze 4,4,5,5-tetramethyl-2-(2-nitrophenyl)-1,3-dioxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(2-nitrophenyl)-1,3-dioxolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(2-nitrophenyl)-1,3-dioxolane (CID 134935766) is 4,4,5,5-tetramethyl-2-(2-nitrophenyl)-1,3-dioxolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(2-nitrophenyl)-1,3-dioxolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(2-nitrophenyl)-1,3-dioxolane is CC1(C)OC(c2ccccc2[N+](=O)[O-])OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(2-nitrophenyl)-1,3-dioxolane?
The InChIKey is IJTJAFDTBLTNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-12(2)13(3,4)18-11(17-12)9-7-5-6-8-10(9)14(15)16/h5-8,11H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(2-nitrophenyl)-1,3-dioxolane?
4,4,5,5-tetramethyl-2-(2-nitrophenyl)-1,3-dioxolane has a molecular weight of 251.28 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(2-nitrophenyl)-1,3-dioxolane is sourced from PubChem (CID 134935766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).