6-(1-hydroxy-2-oxobutyl)-3H-1,3-benzoxazol-2-one

C11H11NO4 — CID 116835871

IUPAC6-(1-hydroxy-2-oxobutyl)-3H-1,3-benzoxazol-2-one
SMILESCCC(=O)C(O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C11H11NO4/c1-2-8(13)10(14)6-3-4-7-9(5-6)16-11(15)12-7/h3-5,10,14H,2H2,1H3,(H,12,15)
InChIKeyLSNPKJUYLAJJFD-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.13
Rot. Bonds3

About 6-(1-hydroxy-2-oxobutyl)-3H-1,3-benzoxazol-2-one

6-(1-hydroxy-2-oxobutyl)-3H-1,3-benzoxazol-2-one (PubChem CID 116835871) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 6-(1-hydroxy-2-oxobutyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(1-hydroxy-2-oxobutyl)-3H-1,3-benzoxazol-2-one
PubChem CID116835871
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name6-(1-hydroxy-2-oxobutyl)-3H-1,3-benzoxazol-2-one
SMILESCCC(=O)C(O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C11H11NO4/c1-2-8(13)10(14)6-3-4-7-9(5-6)16-11(15)12-7/h3-5,10,14H,2H2,1H3,(H,12,15)
InChIKeyLSNPKJUYLAJJFD-UHFFFAOYSA-N
XLogP1.13
TPSA83.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1-hydroxybutyl)-3H-1,3-benzoxazol-2-one
CID 61089511
6-(1-hydroxydecyl)-3H-1,3-benzoxazol-2-one
CID 65426000
6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
CID 116859829
3,4-dihydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid
CID 171877904
6-[(4-ethoxyphenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one
CID 61087841
5-hydroxy-5-(2-oxo-3H-1,3-benzoxazol-6-yl)pentanoic acid
CID 43322377
3-amino-4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid
CID 82348543
2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanoic acid
CID 116959728
6-[hydroxy-(3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61089164
6-[(2-ethoxyphenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one
CID 61089330
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 43139983
6-(1-methylsulfanylethyl)-3H-1,3-benzoxazol-2-one
CID 126621176

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxy-2-oxobutyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(1-hydroxy-2-oxobutyl)-3H-1,3-benzoxazol-2-one (CID 116835871) is 6-(1-hydroxy-2-oxobutyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(1-hydroxy-2-oxobutyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(1-hydroxy-2-oxobutyl)-3H-1,3-benzoxazol-2-one is CCC(=O)C(O)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-(1-hydroxy-2-oxobutyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is LSNPKJUYLAJJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-2-8(13)10(14)6-3-4-7-9(5-6)16-11(15)12-7/h3-5,10,14H,2H2,1H3,(H,12,15).
What are the key properties of 6-(1-hydroxy-2-oxobutyl)-3H-1,3-benzoxazol-2-one?
6-(1-hydroxy-2-oxobutyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 221.21 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxy-2-oxobutyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116835871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).