5-fluoro-3-[(2-methyloxiran-2-yl)methyl]-1,3-benzoxazol-2-one

C11H10FNO3 — CID 87852626

IUPAC5-fluoro-3-[(2-methyloxiran-2-yl)methyl]-1,3-benzoxazol-2-one
SMILESCC1(Cn2c(=O)oc3ccc(F)cc32)CO1
InChIInChI=1S/C11H10FNO3/c1-11(6-15-11)5-13-8-4-7(12)2-3-9(8)16-10(13)14/h2-4H,5-6H2,1H3
InChIKeyACVSHMWBDUEPSN-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.52
Rot. Bonds2

About 5-fluoro-3-[(2-methyloxiran-2-yl)methyl]-1,3-benzoxazol-2-one

5-fluoro-3-[(2-methyloxiran-2-yl)methyl]-1,3-benzoxazol-2-one (PubChem CID 87852626) has the molecular formula C11H10FNO3 and a molecular weight of 223.20 g/mol. Its IUPAC name is 5-fluoro-3-[(2-methyloxiran-2-yl)methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-fluoro-3-[(2-methyloxiran-2-yl)methyl]-1,3-benzoxazol-2-one
PubChem CID87852626
Molecular FormulaC11H10FNO3
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Name5-fluoro-3-[(2-methyloxiran-2-yl)methyl]-1,3-benzoxazol-2-one
SMILESCC1(Cn2c(=O)oc3ccc(F)cc32)CO1
InChIInChI=1S/C11H10FNO3/c1-11(6-15-11)5-13-8-4-7(12)2-3-9(8)16-10(13)14/h2-4H,5-6H2,1H3
InChIKeyACVSHMWBDUEPSN-UHFFFAOYSA-N
XLogP1.52
TPSA47.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-Benzyl-5-methyl-3H-benzooxazol-2-one
CID 1087842
3(2H)-Benzoxazolecarboxylic acid, 2-oxo-, ethyl ester
CID 28445
3-(2-Oxopropyl)-2(3H)-benzoxazolone
CID 2744628
2-Benzoxazolinone, 3-methyl-
CID 30846
3-(2-Oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid
CID 720147
3-benzyl-5-fluorobenzo[d]oxazol-2(3H)-one
CID 52942744
3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanamide
CID 825415
3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1,3-benzoxazol-2(3H)-one
CID 2995774
3-[(3-Methoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 2086421
3-[(3-Fluorophenyl)methyl]-1,3-benzoxazol-2-one
CID 8071109
2-Benzoxazolinone, 3-allyl-
CID 25999
3-Acetyl-2(3H)-benzoxazolone
CID 32752

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[(2-methyloxiran-2-yl)methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 5-fluoro-3-[(2-methyloxiran-2-yl)methyl]-1,3-benzoxazol-2-one (CID 87852626) is 5-fluoro-3-[(2-methyloxiran-2-yl)methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-fluoro-3-[(2-methyloxiran-2-yl)methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 5-fluoro-3-[(2-methyloxiran-2-yl)methyl]-1,3-benzoxazol-2-one is CC1(Cn2c(=O)oc3ccc(F)cc32)CO1.
What is the InChIKey of 5-fluoro-3-[(2-methyloxiran-2-yl)methyl]-1,3-benzoxazol-2-one?
The InChIKey is ACVSHMWBDUEPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO3/c1-11(6-15-11)5-13-8-4-7(12)2-3-9(8)16-10(13)14/h2-4H,5-6H2,1H3.
What are the key properties of 5-fluoro-3-[(2-methyloxiran-2-yl)methyl]-1,3-benzoxazol-2-one?
5-fluoro-3-[(2-methyloxiran-2-yl)methyl]-1,3-benzoxazol-2-one has a molecular weight of 223.20 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[(2-methyloxiran-2-yl)methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 87852626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).