3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

C8H13NO3 — CID 89315721

IUPAC3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESO=C1OC2CCCCC2N1CO
InChIInChI=1S/C8H13NO3/c10-5-9-6-3-1-2-4-7(6)12-8(9)11/h6-7,10H,1-5H2
InChIKeyJNRPRSRCASUUDA-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.70
Rot. Bonds1

About 3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (PubChem CID 89315721) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
PubChem CID89315721
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESO=C1OC2CCCCC2N1CO
InChIInChI=1S/C8H13NO3/c10-5-9-6-3-1-2-4-7(6)12-8(9)11/h6-7,10H,1-5H2
InChIKeyJNRPRSRCASUUDA-UHFFFAOYSA-N
XLogP0.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The IUPAC name of 3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (CID 89315721) is 3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is O=C1OC2CCCCC2N1CO.
What is the InChIKey of 3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The InChIKey is JNRPRSRCASUUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c10-5-9-6-3-1-2-4-7(6)12-8(9)11/h6-7,10H,1-5H2.
What are the key properties of 3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one has a molecular weight of 171.20 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is sourced from PubChem (CID 89315721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).