6-iodo-4-(3-methoxypropyl)-8a-methyl-4aH-1,4-benzoxazin-3-one

C13H18INO3 — CID 143254039

IUPAC6-iodo-4-(3-methoxypropyl)-8a-methyl-4aH-1,4-benzoxazin-3-one
SMILESCOCCCN1C(=O)COC2(C)C=CC(I)=CC12
InChIInChI=1S/C13H18INO3/c1-13-5-4-10(14)8-11(13)15(6-3-7-17-2)12(16)9-18-13/h4-5,8,11H,3,6-7,9H2,1-2H3
InChIKeyJTOCVHIXOPYCNC-UHFFFAOYSA-N
MW363.20 g/mol
LogP1.90
Rot. Bonds4

About 6-iodo-4-(3-methoxypropyl)-8a-methyl-4aH-1,4-benzoxazin-3-one

6-iodo-4-(3-methoxypropyl)-8a-methyl-4aH-1,4-benzoxazin-3-one (PubChem CID 143254039) has the molecular formula C13H18INO3 and a molecular weight of 363.20 g/mol. Its IUPAC name is 6-iodo-4-(3-methoxypropyl)-8a-methyl-4aH-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-iodo-4-(3-methoxypropyl)-8a-methyl-4aH-1,4-benzoxazin-3-one
PubChem CID143254039
Molecular FormulaC13H18INO3
Molecular Weight363.20 g/mol
Exact Mass363.03
IUPAC Name6-iodo-4-(3-methoxypropyl)-8a-methyl-4aH-1,4-benzoxazin-3-one
SMILESCOCCCN1C(=O)COC2(C)C=CC(I)=CC12
InChIInChI=1S/C13H18INO3/c1-13-5-4-10(14)8-11(13)15(6-3-7-17-2)12(16)9-18-13/h4-5,8,11H,3,6-7,9H2,1-2H3
InChIKeyJTOCVHIXOPYCNC-UHFFFAOYSA-N
XLogP1.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 6-iodo-4-(3-methoxypropyl)-8a-methyl-4aH-1,4-benzoxazin-3-one 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 6-iodo-4-(3-methoxypropyl)-8a-methyl-4aH-1,4-benzoxazin-3-one?
The IUPAC name of 6-iodo-4-(3-methoxypropyl)-8a-methyl-4aH-1,4-benzoxazin-3-one (CID 143254039) is 6-iodo-4-(3-methoxypropyl)-8a-methyl-4aH-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-iodo-4-(3-methoxypropyl)-8a-methyl-4aH-1,4-benzoxazin-3-one?
The canonical SMILES for 6-iodo-4-(3-methoxypropyl)-8a-methyl-4aH-1,4-benzoxazin-3-one is COCCCN1C(=O)COC2(C)C=CC(I)=CC12.
What is the InChIKey of 6-iodo-4-(3-methoxypropyl)-8a-methyl-4aH-1,4-benzoxazin-3-one?
The InChIKey is JTOCVHIXOPYCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INO3/c1-13-5-4-10(14)8-11(13)15(6-3-7-17-2)12(16)9-18-13/h4-5,8,11H,3,6-7,9H2,1-2H3.
What are the key properties of 6-iodo-4-(3-methoxypropyl)-8a-methyl-4aH-1,4-benzoxazin-3-one?
6-iodo-4-(3-methoxypropyl)-8a-methyl-4aH-1,4-benzoxazin-3-one has a molecular weight of 363.20 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-4-(3-methoxypropyl)-8a-methyl-4aH-1,4-benzoxazin-3-one is sourced from PubChem (CID 143254039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).