6-iodo-4-methyl-1,4-benzoxazin-3-one

C9H8INO2 — CID 15171871

IUPAC6-iodo-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(I)cc21
InChIInChI=1S/C9H8INO2/c1-11-7-4-6(10)2-3-8(7)13-5-9(11)12/h2-4H,5H2,1H3
InChIKeyRCSBCGNZIIPAJG-UHFFFAOYSA-N
MW289.07 g/mol
LogP1.65
Rot. Bonds

About 6-iodo-4-methyl-1,4-benzoxazin-3-one

6-iodo-4-methyl-1,4-benzoxazin-3-one (PubChem CID 15171871) has the molecular formula C9H8INO2 and a molecular weight of 289.07 g/mol. Its IUPAC name is 6-iodo-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-iodo-4-methyl-1,4-benzoxazin-3-one
PubChem CID15171871
Molecular FormulaC9H8INO2
Molecular Weight289.07 g/mol
Exact Mass288.96
IUPAC Name6-iodo-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(I)cc21
InChIInChI=1S/C9H8INO2/c1-11-7-4-6(10)2-3-8(7)13-5-9(11)12/h2-4H,5H2,1H3
InChIKeyRCSBCGNZIIPAJG-UHFFFAOYSA-N
XLogP1.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.07
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-iodo-4-methyl-1,4-benzoxazin-3-one (CID 15171871) is 6-iodo-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-iodo-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-iodo-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)COc2ccc(I)cc21.
What is the InChIKey of 6-iodo-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is RCSBCGNZIIPAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8INO2/c1-11-7-4-6(10)2-3-8(7)13-5-9(11)12/h2-4H,5H2,1H3.
What are the key properties of 6-iodo-4-methyl-1,4-benzoxazin-3-one?
6-iodo-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 289.07 g/mol, XLogP of 1.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 15171871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).