3-(2,2-dimethoxyethyl)-6-(hydroxymethyl)-1,3-benzoxazol-2-one

C12H15NO5 — CID 82357403

IUPAC3-(2,2-dimethoxyethyl)-6-(hydroxymethyl)-1,3-benzoxazol-2-one
SMILESCOC(Cn1c(=O)oc2cc(CO)ccc21)OC
InChIInChI=1S/C12H15NO5/c1-16-11(17-2)6-13-9-4-3-8(7-14)5-10(9)18-12(13)15/h3-5,11,14H,6-7H2,1-2H3
InChIKeyMGVVMBHZQCJJII-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.71
Rot. Bonds5

About 3-(2,2-dimethoxyethyl)-6-(hydroxymethyl)-1,3-benzoxazol-2-one

3-(2,2-dimethoxyethyl)-6-(hydroxymethyl)-1,3-benzoxazol-2-one (PubChem CID 82357403) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 3-(2,2-dimethoxyethyl)-6-(hydroxymethyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-(2,2-dimethoxyethyl)-6-(hydroxymethyl)-1,3-benzoxazol-2-one
PubChem CID82357403
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name3-(2,2-dimethoxyethyl)-6-(hydroxymethyl)-1,3-benzoxazol-2-one
SMILESCOC(Cn1c(=O)oc2cc(CO)ccc21)OC
InChIInChI=1S/C12H15NO5/c1-16-11(17-2)6-13-9-4-3-8(7-14)5-10(9)18-12(13)15/h3-5,11,14H,6-7H2,1-2H3
InChIKeyMGVVMBHZQCJJII-UHFFFAOYSA-N
XLogP0.71
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 82357335
3-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-1,3-benzoxazol-2-one
CID 82357408
5-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]furan-2-carboxylic acid
CID 82357412
3-ethyl-5-(hydroxymethyl)-1,3-benzoxazol-2-one
CID 82357274
6-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one
CID 82357321
2-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]benzonitrile
CID 82357369
6-(methoxymethyl)-3-methyl-1,3-benzoxazol-2-one
CID 116932265
6-(aminomethyl)-3-prop-2-enyl-1,3-benzoxazol-2-one
CID 82506628
3-methylbutyl 2-[5-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 82357232
3-(3-hydroxypropyl)-6-(2-methoxyethenyl)-1,3-benzoxazol-2-one
CID 123194596
3-ethyl-6-sulfanyl-1,3-benzoxazol-2-one
CID 62299879
3-(3-hydroxypropyl)-6-methyl-1,3-benzoxazol-2-one
CID 82344647

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethoxyethyl)-6-(hydroxymethyl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-(2,2-dimethoxyethyl)-6-(hydroxymethyl)-1,3-benzoxazol-2-one (CID 82357403) is 3-(2,2-dimethoxyethyl)-6-(hydroxymethyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-(2,2-dimethoxyethyl)-6-(hydroxymethyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-(2,2-dimethoxyethyl)-6-(hydroxymethyl)-1,3-benzoxazol-2-one is COC(Cn1c(=O)oc2cc(CO)ccc21)OC.
What is the InChIKey of 3-(2,2-dimethoxyethyl)-6-(hydroxymethyl)-1,3-benzoxazol-2-one?
The InChIKey is MGVVMBHZQCJJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-16-11(17-2)6-13-9-4-3-8(7-14)5-10(9)18-12(13)15/h3-5,11,14H,6-7H2,1-2H3.
What are the key properties of 3-(2,2-dimethoxyethyl)-6-(hydroxymethyl)-1,3-benzoxazol-2-one?
3-(2,2-dimethoxyethyl)-6-(hydroxymethyl)-1,3-benzoxazol-2-one has a molecular weight of 253.25 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethoxyethyl)-6-(hydroxymethyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 82357403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).