4-[(5,5-dimethyloxolan-2-yl)methyl]-7-iodo-1,4-benzoxazin-3-one

C15H18INO3 — CID 116525405

IUPAC4-[(5,5-dimethyloxolan-2-yl)methyl]-7-iodo-1,4-benzoxazin-3-one
SMILESCC1(C)CCC(CN2C(=O)COc3cc(I)ccc32)O1
InChIInChI=1S/C15H18INO3/c1-15(2)6-5-11(20-15)8-17-12-4-3-10(16)7-13(12)19-9-14(17)18/h3-4,7,11H,5-6,8-9H2,1-2H3
InChIKeyRPVNYLBOBMQJBF-UHFFFAOYSA-N
MW387.22 g/mol
LogP2.97
Rot. Bonds2

About 4-[(5,5-dimethyloxolan-2-yl)methyl]-7-iodo-1,4-benzoxazin-3-one

4-[(5,5-dimethyloxolan-2-yl)methyl]-7-iodo-1,4-benzoxazin-3-one (PubChem CID 116525405) has the molecular formula C15H18INO3 and a molecular weight of 387.22 g/mol. Its IUPAC name is 4-[(5,5-dimethyloxolan-2-yl)methyl]-7-iodo-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(5,5-dimethyloxolan-2-yl)methyl]-7-iodo-1,4-benzoxazin-3-one
PubChem CID116525405
Molecular FormulaC15H18INO3
Molecular Weight387.22 g/mol
Exact Mass387.03
IUPAC Name4-[(5,5-dimethyloxolan-2-yl)methyl]-7-iodo-1,4-benzoxazin-3-one
SMILESCC1(C)CCC(CN2C(=O)COc3cc(I)ccc32)O1
InChIInChI=1S/C15H18INO3/c1-15(2)6-5-11(20-15)8-17-12-4-3-10(16)7-13(12)19-9-14(17)18/h3-4,7,11H,5-6,8-9H2,1-2H3
InChIKeyRPVNYLBOBMQJBF-UHFFFAOYSA-N
XLogP2.97
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5,5-dimethyloxolan-2-yl)methyl]-7-iodo-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(5,5-dimethyloxolan-2-yl)methyl]-7-iodo-1,4-benzoxazin-3-one (CID 116525405) is 4-[(5,5-dimethyloxolan-2-yl)methyl]-7-iodo-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(5,5-dimethyloxolan-2-yl)methyl]-7-iodo-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(5,5-dimethyloxolan-2-yl)methyl]-7-iodo-1,4-benzoxazin-3-one is CC1(C)CCC(CN2C(=O)COc3cc(I)ccc32)O1.
What is the InChIKey of 4-[(5,5-dimethyloxolan-2-yl)methyl]-7-iodo-1,4-benzoxazin-3-one?
The InChIKey is RPVNYLBOBMQJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18INO3/c1-15(2)6-5-11(20-15)8-17-12-4-3-10(16)7-13(12)19-9-14(17)18/h3-4,7,11H,5-6,8-9H2,1-2H3.
What are the key properties of 4-[(5,5-dimethyloxolan-2-yl)methyl]-7-iodo-1,4-benzoxazin-3-one?
4-[(5,5-dimethyloxolan-2-yl)methyl]-7-iodo-1,4-benzoxazin-3-one has a molecular weight of 387.22 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,5-dimethyloxolan-2-yl)methyl]-7-iodo-1,4-benzoxazin-3-one is sourced from PubChem (CID 116525405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).