3-[(1-hydroxycyclohexyl)methyl]-1,4,2-dioxazol-5-one

C9H13NO4 — CID 12885298

IUPAC3-[(1-hydroxycyclohexyl)methyl]-1,4,2-dioxazol-5-one
SMILESO=c1onc(CC2(O)CCCCC2)o1
InChIInChI=1S/C9H13NO4/c11-8-13-7(10-14-8)6-9(12)4-2-1-3-5-9/h12H,1-6H2
InChIKeyALZPSEYOMMYTSC-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.87
Rot. Bonds2

About 3-[(1-hydroxycyclohexyl)methyl]-1,4,2-dioxazol-5-one

3-[(1-hydroxycyclohexyl)methyl]-1,4,2-dioxazol-5-one (PubChem CID 12885298) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 3-[(1-hydroxycyclohexyl)methyl]-1,4,2-dioxazol-5-one.

Molecular Properties

Compound Name3-[(1-hydroxycyclohexyl)methyl]-1,4,2-dioxazol-5-one
PubChem CID12885298
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name3-[(1-hydroxycyclohexyl)methyl]-1,4,2-dioxazol-5-one
SMILESO=c1onc(CC2(O)CCCCC2)o1
InChIInChI=1S/C9H13NO4/c11-8-13-7(10-14-8)6-9(12)4-2-1-3-5-9/h12H,1-6H2
InChIKeyALZPSEYOMMYTSC-UHFFFAOYSA-N
XLogP0.87
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxycyclohexyl)methyl]-1,4,2-dioxazol-5-one?
The IUPAC name of 3-[(1-hydroxycyclohexyl)methyl]-1,4,2-dioxazol-5-one (CID 12885298) is 3-[(1-hydroxycyclohexyl)methyl]-1,4,2-dioxazol-5-one.
What is the SMILES notation for 3-[(1-hydroxycyclohexyl)methyl]-1,4,2-dioxazol-5-one?
The canonical SMILES for 3-[(1-hydroxycyclohexyl)methyl]-1,4,2-dioxazol-5-one is O=c1onc(CC2(O)CCCCC2)o1.
What is the InChIKey of 3-[(1-hydroxycyclohexyl)methyl]-1,4,2-dioxazol-5-one?
The InChIKey is ALZPSEYOMMYTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c11-8-13-7(10-14-8)6-9(12)4-2-1-3-5-9/h12H,1-6H2.
What are the key properties of 3-[(1-hydroxycyclohexyl)methyl]-1,4,2-dioxazol-5-one?
3-[(1-hydroxycyclohexyl)methyl]-1,4,2-dioxazol-5-one has a molecular weight of 199.21 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxycyclohexyl)methyl]-1,4,2-dioxazol-5-one is sourced from PubChem (CID 12885298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).