5-iodo-3,7-dimethyl-1,3-benzoxazol-2-one

C9H8INO2 — CID 57455195

IUPAC5-iodo-3,7-dimethyl-1,3-benzoxazol-2-one
SMILESCc1cc(I)cc2c1oc(=O)n2C
InChIInChI=1S/C9H8INO2/c1-5-3-6(10)4-7-8(5)13-9(12)11(7)2/h3-4H,1-2H3
InChIKeyFQTOFLONPNLWOD-UHFFFAOYSA-N
MW289.07 g/mol
LogP2.04
Rot. Bonds

About 5-iodo-3,7-dimethyl-1,3-benzoxazol-2-one

5-iodo-3,7-dimethyl-1,3-benzoxazol-2-one (PubChem CID 57455195) has the molecular formula C9H8INO2 and a molecular weight of 289.07 g/mol. Its IUPAC name is 5-iodo-3,7-dimethyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-iodo-3,7-dimethyl-1,3-benzoxazol-2-one
PubChem CID57455195
Molecular FormulaC9H8INO2
Molecular Weight289.07 g/mol
Exact Mass288.96
IUPAC Name5-iodo-3,7-dimethyl-1,3-benzoxazol-2-one
SMILESCc1cc(I)cc2c1oc(=O)n2C
InChIInChI=1S/C9H8INO2/c1-5-3-6(10)4-7-8(5)13-9(12)11(7)2/h3-4H,1-2H3
InChIKeyFQTOFLONPNLWOD-UHFFFAOYSA-N
XLogP2.04
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.07
LogP ≤ 52.04
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 5-iodo-3,7-dimethyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-iodo-3,7-dimethyl-1,3-benzoxazol-2-one (CID 57455195) is 5-iodo-3,7-dimethyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-iodo-3,7-dimethyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-iodo-3,7-dimethyl-1,3-benzoxazol-2-one is Cc1cc(I)cc2c1oc(=O)n2C.
What is the InChIKey of 5-iodo-3,7-dimethyl-1,3-benzoxazol-2-one?
The InChIKey is FQTOFLONPNLWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8INO2/c1-5-3-6(10)4-7-8(5)13-9(12)11(7)2/h3-4H,1-2H3.
What are the key properties of 5-iodo-3,7-dimethyl-1,3-benzoxazol-2-one?
5-iodo-3,7-dimethyl-1,3-benzoxazol-2-one has a molecular weight of 289.07 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3,7-dimethyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 57455195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).