6-[[2,3-dihydroxypropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one

C12H16N2O4 — CID 115122241

IUPAC6-[[2,3-dihydroxypropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one
SMILESCN(Cc1ccc2[nH]c(=O)oc2c1)CC(O)CO
InChIInChI=1S/C12H16N2O4/c1-14(6-9(16)7-15)5-8-2-3-10-11(4-8)18-12(17)13-10/h2-4,9,15-16H,5-7H2,1H3,(H,13,17)
InChIKeyBQLWICGTUNNSDJ-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.09
Rot. Bonds5

About 6-[[2,3-dihydroxypropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one

6-[[2,3-dihydroxypropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 115122241) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 6-[[2,3-dihydroxypropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[[2,3-dihydroxypropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one
PubChem CID115122241
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name6-[[2,3-dihydroxypropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one
SMILESCN(Cc1ccc2[nH]c(=O)oc2c1)CC(O)CO
InChIInChI=1S/C12H16N2O4/c1-14(6-9(16)7-15)5-8-2-3-10-11(4-8)18-12(17)13-10/h2-4,9,15-16H,5-7H2,1H3,(H,13,17)
InChIKeyBQLWICGTUNNSDJ-UHFFFAOYSA-N
XLogP-0.09
TPSA89.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-[[2-aminopropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115196705
6-[2,3-dihydroxypropyl(methyl)amino]-3H-1,3-benzoxazol-2-one
CID 115122051
6-[[methyl(3-oxobutyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115235843
2-[methyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]amino]acetamide
CID 115260032
2-hydroxy-N-methyl-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]propanamide
CID 115140837
6-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115216444
6-[[methyl-[4-(methylamino)butyl]amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115202062
1,3-dimethyl-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea
CID 115169282
2-methyl-3-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]propanoic acid
CID 115219509
6-[[methyl(pyrrolidin-2-ylmethyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115208343
3-[1,3-benzoxazol-6-ylmethyl(methyl)amino]propane-1,2-diol
CID 115122233
6-[2-[2,3-diaminopropyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115120136

Frequently Asked Questions

What is the IUPAC name of 6-[[2,3-dihydroxypropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[[2,3-dihydroxypropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one (CID 115122241) is 6-[[2,3-dihydroxypropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[[2,3-dihydroxypropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[[2,3-dihydroxypropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one is CN(Cc1ccc2[nH]c(=O)oc2c1)CC(O)CO.
What is the InChIKey of 6-[[2,3-dihydroxypropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is BQLWICGTUNNSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-14(6-9(16)7-15)5-8-2-3-10-11(4-8)18-12(17)13-10/h2-4,9,15-16H,5-7H2,1H3,(H,13,17).
What are the key properties of 6-[[2,3-dihydroxypropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one?
6-[[2,3-dihydroxypropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 252.27 g/mol, XLogP of -0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2,3-dihydroxypropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115122241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).