3-ethyl-6-fluoro-5-iodo-1,3-benzoxazol-2-one

C9H7FINO2 — CID 145266806

IUPAC3-ethyl-6-fluoro-5-iodo-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(F)c(I)cc21
InChIInChI=1S/C9H7FINO2/c1-2-12-7-4-6(11)5(10)3-8(7)14-9(12)13/h3-4H,2H2,1H3
InChIKeyIZHDWTHAULFAMC-UHFFFAOYSA-N
MW307.06 g/mol
LogP2.36
Rot. Bonds1

About 3-ethyl-6-fluoro-5-iodo-1,3-benzoxazol-2-one

3-ethyl-6-fluoro-5-iodo-1,3-benzoxazol-2-one (PubChem CID 145266806) has the molecular formula C9H7FINO2 and a molecular weight of 307.06 g/mol. Its IUPAC name is 3-ethyl-6-fluoro-5-iodo-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-ethyl-6-fluoro-5-iodo-1,3-benzoxazol-2-one
PubChem CID145266806
Molecular FormulaC9H7FINO2
Molecular Weight307.06 g/mol
Exact Mass306.95
IUPAC Name3-ethyl-6-fluoro-5-iodo-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(F)c(I)cc21
InChIInChI=1S/C9H7FINO2/c1-2-12-7-4-6(11)5(10)3-8(7)14-9(12)13/h3-4H,2H2,1H3
InChIKeyIZHDWTHAULFAMC-UHFFFAOYSA-N
XLogP2.36
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.06
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-6-sulfanyl-1,3-benzoxazol-2-one
CID 62299879
6-fluoro-5-methyl-3-prop-2-ynyl-1,3-benzoxazol-2-one
CID 142085309
3-ethyl-5-(hydroxymethyl)-1,3-benzoxazol-2-one
CID 82357274
3-ethyl-5-propyl-1,3-benzoxazol-2-one
CID 70297213
6-[bromo-(4-iodophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 63444087
6-[chloro-(2-fluorophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 62299166
3-ethyl-6-[(2-fluorophenyl)-hydroxymethyl]-1,3-benzoxazol-2-one
CID 62300563
3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 63839677
5-iodo-3-propyl-1,3-benzoxazol-2-one
CID 79787557
3-ethyl-6-(2-methylpropanoyl)-1,3-benzoxazol-2-one
CID 62298450
6-(1-bromopropyl)-3-ethyl-1,3-benzoxazol-2-one
CID 62299352
3-ethyl-5-[(hydroxyamino)methyl]-1,3-benzoxazol-2-one
CID 117297325

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-fluoro-5-iodo-1,3-benzoxazol-2-one?
The IUPAC name of 3-ethyl-6-fluoro-5-iodo-1,3-benzoxazol-2-one (CID 145266806) is 3-ethyl-6-fluoro-5-iodo-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-ethyl-6-fluoro-5-iodo-1,3-benzoxazol-2-one?
The canonical SMILES for 3-ethyl-6-fluoro-5-iodo-1,3-benzoxazol-2-one is CCn1c(=O)oc2cc(F)c(I)cc21.
What is the InChIKey of 3-ethyl-6-fluoro-5-iodo-1,3-benzoxazol-2-one?
The InChIKey is IZHDWTHAULFAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FINO2/c1-2-12-7-4-6(11)5(10)3-8(7)14-9(12)13/h3-4H,2H2,1H3.
What are the key properties of 3-ethyl-6-fluoro-5-iodo-1,3-benzoxazol-2-one?
3-ethyl-6-fluoro-5-iodo-1,3-benzoxazol-2-one has a molecular weight of 307.06 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-fluoro-5-iodo-1,3-benzoxazol-2-one is sourced from PubChem (CID 145266806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).