6-fluoro-5-methyl-3-prop-2-ynyl-1,3-benzoxazol-2-one

C11H8FNO2 — CID 142085309

IUPAC6-fluoro-5-methyl-3-prop-2-ynyl-1,3-benzoxazol-2-one
SMILESC#CCn1c(=O)oc2cc(F)c(C)cc21
InChIInChI=1S/C11H8FNO2/c1-3-4-13-9-5-7(2)8(12)6-10(9)15-11(13)14/h1,5-6H,4H2,2H3
InChIKeyOUKLUTGVBJQAFW-UHFFFAOYSA-N
MW205.19 g/mol
LogP1.68
Rot. Bonds1

About 6-fluoro-5-methyl-3-prop-2-ynyl-1,3-benzoxazol-2-one

6-fluoro-5-methyl-3-prop-2-ynyl-1,3-benzoxazol-2-one (PubChem CID 142085309) has the molecular formula C11H8FNO2 and a molecular weight of 205.19 g/mol. Its IUPAC name is 6-fluoro-5-methyl-3-prop-2-ynyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-fluoro-5-methyl-3-prop-2-ynyl-1,3-benzoxazol-2-one
PubChem CID142085309
Molecular FormulaC11H8FNO2
Molecular Weight205.19 g/mol
Exact Mass205.05
IUPAC Name6-fluoro-5-methyl-3-prop-2-ynyl-1,3-benzoxazol-2-one
SMILESC#CCn1c(=O)oc2cc(F)c(C)cc21
InChIInChI=1S/C11H8FNO2/c1-3-4-13-9-5-7(2)8(12)6-10(9)15-11(13)14/h1,5-6H,4H2,2H3
InChIKeyOUKLUTGVBJQAFW-UHFFFAOYSA-N
XLogP1.68
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.19
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(difluoromethyl)-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-methylpyrimidine-2,4-dione
CID 19745815
3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 18961694
3-ethyl-6-fluoro-5-iodo-1,3-benzoxazol-2-one
CID 145266806
6-chloro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-prop-2-ynyl-1,3-benzoxazol-2-one
CID 18408322
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetonitrile
CID 8986046
1-(3-fluoro-4-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea
CID 50797234
6-chloro-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one
CID 19900716
2-methylpropyl 4-(6-fluoro-5-methyl-2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carboxylate
CID 68730328
3-(2-aminoethyl)-6-methyl-1,3-benzoxazol-2-one
CID 54013052
5-iodo-3-[(2,4,6-trimethylphenyl)methyl]-1,3-benzoxazol-2-one
CID 79783346
5-tert-butyl-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-one
CID 14280647
N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide
CID 41016338

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-methyl-3-prop-2-ynyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-fluoro-5-methyl-3-prop-2-ynyl-1,3-benzoxazol-2-one (CID 142085309) is 6-fluoro-5-methyl-3-prop-2-ynyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-fluoro-5-methyl-3-prop-2-ynyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-fluoro-5-methyl-3-prop-2-ynyl-1,3-benzoxazol-2-one is C#CCn1c(=O)oc2cc(F)c(C)cc21.
What is the InChIKey of 6-fluoro-5-methyl-3-prop-2-ynyl-1,3-benzoxazol-2-one?
The InChIKey is OUKLUTGVBJQAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO2/c1-3-4-13-9-5-7(2)8(12)6-10(9)15-11(13)14/h1,5-6H,4H2,2H3.
What are the key properties of 6-fluoro-5-methyl-3-prop-2-ynyl-1,3-benzoxazol-2-one?
6-fluoro-5-methyl-3-prop-2-ynyl-1,3-benzoxazol-2-one has a molecular weight of 205.19 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-methyl-3-prop-2-ynyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 142085309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).