6-iodo-8-methyl-1H-3,1-benzoxazine-2,4-dione

C9H6INO3 — CID 11197415

IUPAC6-iodo-8-methyl-1H-3,1-benzoxazine-2,4-dione
SMILESCc1cc(I)cc2c(=O)oc(=O)[nH]c12
InChIInChI=1S/C9H6INO3/c1-4-2-5(10)3-6-7(4)11-9(13)14-8(6)12/h2-3H,1H3,(H,11,13)
InChIKeyARJUBKFFRMOQTO-UHFFFAOYSA-N
MW303.06 g/mol
LogP1.39
Rot. Bonds

About 6-iodo-8-methyl-1H-3,1-benzoxazine-2,4-dione

6-iodo-8-methyl-1H-3,1-benzoxazine-2,4-dione (PubChem CID 11197415) has the molecular formula C9H6INO3 and a molecular weight of 303.06 g/mol. Its IUPAC name is 6-iodo-8-methyl-1H-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name6-iodo-8-methyl-1H-3,1-benzoxazine-2,4-dione
PubChem CID11197415
Molecular FormulaC9H6INO3
Molecular Weight303.06 g/mol
Exact Mass302.94
IUPAC Name6-iodo-8-methyl-1H-3,1-benzoxazine-2,4-dione
SMILESCc1cc(I)cc2c(=O)oc(=O)[nH]c12
InChIInChI=1S/C9H6INO3/c1-4-2-5(10)3-6-7(4)11-9(13)14-8(6)12/h2-3H,1H3,(H,11,13)
InChIKeyARJUBKFFRMOQTO-UHFFFAOYSA-N
XLogP1.39
TPSA63.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.06
LogP ≤ 51.39
H-Bond Donors ≤ 51
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 6-iodo-8-methyl-1H-3,1-benzoxazine-2,4-dione?
The IUPAC name of 6-iodo-8-methyl-1H-3,1-benzoxazine-2,4-dione (CID 11197415) is 6-iodo-8-methyl-1H-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 6-iodo-8-methyl-1H-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 6-iodo-8-methyl-1H-3,1-benzoxazine-2,4-dione is Cc1cc(I)cc2c(=O)oc(=O)[nH]c12.
What is the InChIKey of 6-iodo-8-methyl-1H-3,1-benzoxazine-2,4-dione?
The InChIKey is ARJUBKFFRMOQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6INO3/c1-4-2-5(10)3-6-7(4)11-9(13)14-8(6)12/h2-3H,1H3,(H,11,13).
What are the key properties of 6-iodo-8-methyl-1H-3,1-benzoxazine-2,4-dione?
6-iodo-8-methyl-1H-3,1-benzoxazine-2,4-dione has a molecular weight of 303.06 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-8-methyl-1H-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 11197415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).