5-[(2-chloro-5-nitrophenoxy)methyl]-2,2-dimethyloxolane

C13H16ClNO4 — CID 116525449

IUPAC5-[(2-chloro-5-nitrophenoxy)methyl]-2,2-dimethyloxolane
SMILESCC1(C)CCC(COc2cc([N+](=O)[O-])ccc2Cl)O1
InChIInChI=1S/C13H16ClNO4/c1-13(2)6-5-10(19-13)8-18-12-7-9(15(16)17)3-4-11(12)14/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyACDUUUYVKBKRJZ-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.58
Rot. Bonds4

About 5-[(2-chloro-5-nitrophenoxy)methyl]-2,2-dimethyloxolane

5-[(2-chloro-5-nitrophenoxy)methyl]-2,2-dimethyloxolane (PubChem CID 116525449) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 5-[(2-chloro-5-nitrophenoxy)methyl]-2,2-dimethyloxolane.

Molecular Properties

Compound Name5-[(2-chloro-5-nitrophenoxy)methyl]-2,2-dimethyloxolane
PubChem CID116525449
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name5-[(2-chloro-5-nitrophenoxy)methyl]-2,2-dimethyloxolane
SMILESCC1(C)CCC(COc2cc([N+](=O)[O-])ccc2Cl)O1
InChIInChI=1S/C13H16ClNO4/c1-13(2)6-5-10(19-13)8-18-12-7-9(15(16)17)3-4-11(12)14/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyACDUUUYVKBKRJZ-UHFFFAOYSA-N
XLogP3.58
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.58
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 5-[(2-chloro-5-nitrophenoxy)methyl]-2,2-dimethyloxolane 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 5-[(2-chloro-5-nitrophenoxy)methyl]-2,2-dimethyloxolane?
The IUPAC name of 5-[(2-chloro-5-nitrophenoxy)methyl]-2,2-dimethyloxolane (CID 116525449) is 5-[(2-chloro-5-nitrophenoxy)methyl]-2,2-dimethyloxolane.
What is the SMILES notation for 5-[(2-chloro-5-nitrophenoxy)methyl]-2,2-dimethyloxolane?
The canonical SMILES for 5-[(2-chloro-5-nitrophenoxy)methyl]-2,2-dimethyloxolane is CC1(C)CCC(COc2cc([N+](=O)[O-])ccc2Cl)O1.
What is the InChIKey of 5-[(2-chloro-5-nitrophenoxy)methyl]-2,2-dimethyloxolane?
The InChIKey is ACDUUUYVKBKRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-13(2)6-5-10(19-13)8-18-12-7-9(15(16)17)3-4-11(12)14/h3-4,7,10H,5-6,8H2,1-2H3.
What are the key properties of 5-[(2-chloro-5-nitrophenoxy)methyl]-2,2-dimethyloxolane?
5-[(2-chloro-5-nitrophenoxy)methyl]-2,2-dimethyloxolane has a molecular weight of 285.73 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-5-nitrophenoxy)methyl]-2,2-dimethyloxolane is sourced from PubChem (CID 116525449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).