5-fluoro-6-(hydroxymethyl)spiro[4H-1,4-benzoxazine-2,1'-cyclopropane]-3-one

C11H10FNO3 — CID 169189675

IUPAC5-fluoro-6-(hydroxymethyl)spiro[4H-1,4-benzoxazine-2,1'-cyclopropane]-3-one
SMILESO=C1Nc2c(ccc(CO)c2F)OC12CC2
InChIInChI=1S/C11H10FNO3/c12-8-6(5-14)1-2-7-9(8)13-10(15)11(16-7)3-4-11/h1-2,14H,3-5H2,(H,13,15)
InChIKeyHTOJDTMTMZTZQX-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.18
Rot. Bonds1

About 5-fluoro-6-(hydroxymethyl)spiro[4H-1,4-benzoxazine-2,1'-cyclopropane]-3-one

5-fluoro-6-(hydroxymethyl)spiro[4H-1,4-benzoxazine-2,1'-cyclopropane]-3-one (PubChem CID 169189675) has the molecular formula C11H10FNO3 and a molecular weight of 223.20 g/mol. Its IUPAC name is 5-fluoro-6-(hydroxymethyl)spiro[4H-1,4-benzoxazine-2,1'-cyclopropane]-3-one.

Molecular Properties

Compound Name5-fluoro-6-(hydroxymethyl)spiro[4H-1,4-benzoxazine-2,1'-cyclopropane]-3-one
PubChem CID169189675
Molecular FormulaC11H10FNO3
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Name5-fluoro-6-(hydroxymethyl)spiro[4H-1,4-benzoxazine-2,1'-cyclopropane]-3-one
SMILESO=C1Nc2c(ccc(CO)c2F)OC12CC2
InChIInChI=1S/C11H10FNO3/c12-8-6(5-14)1-2-7-9(8)13-10(15)11(16-7)3-4-11/h1-2,14H,3-5H2,(H,13,15)
InChIKeyHTOJDTMTMZTZQX-UHFFFAOYSA-N
XLogP1.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-(hydroxymethyl)spiro[4H-1,4-benzoxazine-2,1'-cyclopropane]-3-one?
The IUPAC name of 5-fluoro-6-(hydroxymethyl)spiro[4H-1,4-benzoxazine-2,1'-cyclopropane]-3-one (CID 169189675) is 5-fluoro-6-(hydroxymethyl)spiro[4H-1,4-benzoxazine-2,1'-cyclopropane]-3-one.
What is the SMILES notation for 5-fluoro-6-(hydroxymethyl)spiro[4H-1,4-benzoxazine-2,1'-cyclopropane]-3-one?
The canonical SMILES for 5-fluoro-6-(hydroxymethyl)spiro[4H-1,4-benzoxazine-2,1'-cyclopropane]-3-one is O=C1Nc2c(ccc(CO)c2F)OC12CC2.
What is the InChIKey of 5-fluoro-6-(hydroxymethyl)spiro[4H-1,4-benzoxazine-2,1'-cyclopropane]-3-one?
The InChIKey is HTOJDTMTMZTZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO3/c12-8-6(5-14)1-2-7-9(8)13-10(15)11(16-7)3-4-11/h1-2,14H,3-5H2,(H,13,15).
What are the key properties of 5-fluoro-6-(hydroxymethyl)spiro[4H-1,4-benzoxazine-2,1'-cyclopropane]-3-one?
5-fluoro-6-(hydroxymethyl)spiro[4H-1,4-benzoxazine-2,1'-cyclopropane]-3-one has a molecular weight of 223.20 g/mol, XLogP of 1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-(hydroxymethyl)spiro[4H-1,4-benzoxazine-2,1'-cyclopropane]-3-one is sourced from PubChem (CID 169189675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).