7-iodo-3H-1,3-benzoxazol-2-one

C7H4INO2 — CID 130784539

IUPAC7-iodo-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cccc(I)c2o1
InChIInChI=1S/C7H4INO2/c8-4-2-1-3-5-6(4)11-7(10)9-5/h1-3H,(H,9,10)
InChIKeySKEGJOZISGXJPM-UHFFFAOYSA-N
MW261.02 g/mol
LogP1.73
Rot. Bonds

About 7-iodo-3H-1,3-benzoxazol-2-one

7-iodo-3H-1,3-benzoxazol-2-one (PubChem CID 130784539) has the molecular formula C7H4INO2 and a molecular weight of 261.02 g/mol. Its IUPAC name is 7-iodo-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-iodo-3H-1,3-benzoxazol-2-one
PubChem CID130784539
Molecular FormulaC7H4INO2
Molecular Weight261.02 g/mol
Exact Mass260.93
IUPAC Name7-iodo-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cccc(I)c2o1
InChIInChI=1S/C7H4INO2/c8-4-2-1-3-5-6(4)11-7(10)9-5/h1-3H,(H,9,10)
InChIKeySKEGJOZISGXJPM-UHFFFAOYSA-N
XLogP1.73
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.02
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-3H-1,3-benzoxazol-2-one;propane
CID 142969733
7-propan-2-yl-3H-1,3-benzoxazol-2-one
CID 13206862
2-hydroxy-2-(2-oxo-3H-1,3-benzoxazol-7-yl)acetic acid
CID 131403905
7-(3-aminopropyl)-3H-1,3-benzoxazol-2-one
CID 83878035
7-piperazin-1-yl-3H-1,3-benzoxazol-2-one
CID 20644640
7-[(3R,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one
CID 143239451
6-oxo-N-(2-oxo-3H-1,3-benzoxazol-7-yl)-1H-pyrazine-3-carboxamide
CID 112522745
N-(2-oxo-3H-1,3-benzoxazol-7-yl)-1H-indole-7-carboxamide
CID 112522853
3-(2-oxo-3H-1,3-benzoxazol-7-yl)butanoic acid
CID 83889831
2-[methyl-(2-oxo-3H-1,3-benzoxazol-7-yl)amino]acetic acid
CID 83822740
7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one
CID 15950607
1-(4-chlorophenyl)-3-(2-oxo-3H-1,3-benzoxazol-7-yl)urea
CID 110350578

Frequently Asked Questions

What is the IUPAC name of 7-iodo-3H-1,3-benzoxazol-2-one?
The IUPAC name of 7-iodo-3H-1,3-benzoxazol-2-one (CID 130784539) is 7-iodo-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-iodo-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 7-iodo-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cccc(I)c2o1.
What is the InChIKey of 7-iodo-3H-1,3-benzoxazol-2-one?
The InChIKey is SKEGJOZISGXJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4INO2/c8-4-2-1-3-5-6(4)11-7(10)9-5/h1-3H,(H,9,10).
What are the key properties of 7-iodo-3H-1,3-benzoxazol-2-one?
7-iodo-3H-1,3-benzoxazol-2-one has a molecular weight of 261.02 g/mol, XLogP of 1.73, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 130784539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).