5-(2,6-dimethyloxan-4-yl)oxy-2-nitroaniline

C13H18N2O4 — CID 106752104

IUPAC5-(2,6-dimethyloxan-4-yl)oxy-2-nitroaniline
SMILESCC1CC(Oc2ccc([N+](=O)[O-])c(N)c2)CC(C)O1
InChIInChI=1S/C13H18N2O4/c1-8-5-11(6-9(2)18-8)19-10-3-4-13(15(16)17)12(14)7-10/h3-4,7-9,11H,5-6,14H2,1-2H3
InChIKeySPDVVCZESNBZPQ-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.51
Rot. Bonds3

About 5-(2,6-dimethyloxan-4-yl)oxy-2-nitroaniline

5-(2,6-dimethyloxan-4-yl)oxy-2-nitroaniline (PubChem CID 106752104) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 5-(2,6-dimethyloxan-4-yl)oxy-2-nitroaniline.

Molecular Properties

Compound Name5-(2,6-dimethyloxan-4-yl)oxy-2-nitroaniline
PubChem CID106752104
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name5-(2,6-dimethyloxan-4-yl)oxy-2-nitroaniline
SMILESCC1CC(Oc2ccc([N+](=O)[O-])c(N)c2)CC(C)O1
InChIInChI=1S/C13H18N2O4/c1-8-5-11(6-9(2)18-8)19-10-3-4-13(15(16)17)12(14)7-10/h3-4,7-9,11H,5-6,14H2,1-2H3
InChIKeySPDVVCZESNBZPQ-UHFFFAOYSA-N
XLogP2.51
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(2,6-dimethyloxan-4-yl)oxy-2-nitroaniline 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-(2,6-dimethyloxan-4-yl)oxy-2-nitroaniline?
The IUPAC name of 5-(2,6-dimethyloxan-4-yl)oxy-2-nitroaniline (CID 106752104) is 5-(2,6-dimethyloxan-4-yl)oxy-2-nitroaniline.
What is the SMILES notation for 5-(2,6-dimethyloxan-4-yl)oxy-2-nitroaniline?
The canonical SMILES for 5-(2,6-dimethyloxan-4-yl)oxy-2-nitroaniline is CC1CC(Oc2ccc([N+](=O)[O-])c(N)c2)CC(C)O1.
What is the InChIKey of 5-(2,6-dimethyloxan-4-yl)oxy-2-nitroaniline?
The InChIKey is SPDVVCZESNBZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-8-5-11(6-9(2)18-8)19-10-3-4-13(15(16)17)12(14)7-10/h3-4,7-9,11H,5-6,14H2,1-2H3.
What are the key properties of 5-(2,6-dimethyloxan-4-yl)oxy-2-nitroaniline?
5-(2,6-dimethyloxan-4-yl)oxy-2-nitroaniline has a molecular weight of 266.30 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethyloxan-4-yl)oxy-2-nitroaniline is sourced from PubChem (CID 106752104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).