3-(4-oxohexyl)-1,3-benzoxazol-2-one

C13H15NO3 — CID 106801664

IUPAC3-(4-oxohexyl)-1,3-benzoxazol-2-one
SMILESCCC(=O)CCCn1c(=O)oc2ccccc21
InChIInChI=1S/C13H15NO3/c1-2-10(15)6-5-9-14-11-7-3-4-8-12(11)17-13(14)16/h3-4,7-8H,2,5-6,9H2,1H3
InChIKeyMKSZJHHSYZYALW-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.35
Rot. Bonds5

About 3-(4-oxohexyl)-1,3-benzoxazol-2-one

3-(4-oxohexyl)-1,3-benzoxazol-2-one (PubChem CID 106801664) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-(4-oxohexyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-(4-oxohexyl)-1,3-benzoxazol-2-one
PubChem CID106801664
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name3-(4-oxohexyl)-1,3-benzoxazol-2-one
SMILESCCC(=O)CCCn1c(=O)oc2ccccc21
InChIInChI=1S/C13H15NO3/c1-2-10(15)6-5-9-14-11-7-3-4-8-12(11)17-13(14)16/h3-4,7-8H,2,5-6,9H2,1H3
InChIKeyMKSZJHHSYZYALW-UHFFFAOYSA-N
XLogP2.35
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-nitro-3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801710
4-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-(propanoylamino)phenyl]butanamide
CID 46578619
3-(5-bromopentyl)-1,3-benzoxazol-2-one
CID 24806895
1-(4-oxohexyl)-3-propylbenzimidazol-2-one
CID 106801721
3-[4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one
CID 7964146
N'-methyl-4-(2-oxo-1,3-benzoxazol-3-yl)-N'-phenylbutanehydrazide
CID 18121118
[(2R)-1-amino-1-oxopropan-2-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 41240288
3-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
CID 95348365
N-methyl-4-(2-oxo-1,3-benzoxazol-3-yl)-N-[(1R)-1-phenylethyl]butanamide
CID 32906627
N-[(1R)-1-(4-methylphenyl)propyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9296847
N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 42990131
N-(4-fluorophenyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 4822275

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxohexyl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-(4-oxohexyl)-1,3-benzoxazol-2-one (CID 106801664) is 3-(4-oxohexyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-(4-oxohexyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-(4-oxohexyl)-1,3-benzoxazol-2-one is CCC(=O)CCCn1c(=O)oc2ccccc21.
What is the InChIKey of 3-(4-oxohexyl)-1,3-benzoxazol-2-one?
The InChIKey is MKSZJHHSYZYALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-10(15)6-5-9-14-11-7-3-4-8-12(11)17-13(14)16/h3-4,7-8H,2,5-6,9H2,1H3.
What are the key properties of 3-(4-oxohexyl)-1,3-benzoxazol-2-one?
3-(4-oxohexyl)-1,3-benzoxazol-2-one has a molecular weight of 233.27 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxohexyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 106801664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).