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

C11H13NO4 — CID 71393427

IUPAC4,5-dimethyl-2-(4-nitrophenyl)-1,3-dioxolane
SMILESCC1OC(c2ccc([N+](=O)[O-])cc2)OC1C
InChIInChI=1S/C11H13NO4/c1-7-8(2)16-11(15-7)9-3-5-10(6-4-9)12(13)14/h3-8,11H,1-2H3
InChIKeyNVHZQMQKESVYMO-UHFFFAOYSA-N
MW223.23 g/mol
LogP2.42
Rot. Bonds2

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

4,5-dimethyl-2-(4-nitrophenyl)-1,3-dioxolane (PubChem CID 71393427) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 4,5-dimethyl-2-(4-nitrophenyl)-1,3-dioxolane.

Molecular Properties

Compound Name4,5-dimethyl-2-(4-nitrophenyl)-1,3-dioxolane
PubChem CID71393427
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name4,5-dimethyl-2-(4-nitrophenyl)-1,3-dioxolane
SMILESCC1OC(c2ccc([N+](=O)[O-])cc2)OC1C
InChIInChI=1S/C11H13NO4/c1-7-8(2)16-11(15-7)9-3-5-10(6-4-9)12(13)14/h3-8,11H,1-2H3
InChIKeyNVHZQMQKESVYMO-UHFFFAOYSA-N
XLogP2.42
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.42
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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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(4-nitrophenyl)-1,3-dioxolane?
The IUPAC name of 4,5-dimethyl-2-(4-nitrophenyl)-1,3-dioxolane (CID 71393427) is 4,5-dimethyl-2-(4-nitrophenyl)-1,3-dioxolane.
What is the SMILES notation for 4,5-dimethyl-2-(4-nitrophenyl)-1,3-dioxolane?
The canonical SMILES for 4,5-dimethyl-2-(4-nitrophenyl)-1,3-dioxolane is CC1OC(c2ccc([N+](=O)[O-])cc2)OC1C.
What is the InChIKey of 4,5-dimethyl-2-(4-nitrophenyl)-1,3-dioxolane?
The InChIKey is NVHZQMQKESVYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-7-8(2)16-11(15-7)9-3-5-10(6-4-9)12(13)14/h3-8,11H,1-2H3.
What are the key properties of 4,5-dimethyl-2-(4-nitrophenyl)-1,3-dioxolane?
4,5-dimethyl-2-(4-nitrophenyl)-1,3-dioxolane has a molecular weight of 223.23 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(4-nitrophenyl)-1,3-dioxolane is sourced from PubChem (CID 71393427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).