5-(1-hydroxy-4-oxocyclohexyl)-3-methyl-1,3-benzoxazol-2-one

C14H15NO4 — CID 59541945

IUPAC5-(1-hydroxy-4-oxocyclohexyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(C3(O)CCC(=O)CC3)cc21
InChIInChI=1S/C14H15NO4/c1-15-11-8-9(2-3-12(11)19-13(15)17)14(18)6-4-10(16)5-7-14/h2-3,8,18H,4-7H2,1H3
InChIKeyGZLMQUWOLLUAQF-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.46
Rot. Bonds1

About 5-(1-hydroxy-4-oxocyclohexyl)-3-methyl-1,3-benzoxazol-2-one

5-(1-hydroxy-4-oxocyclohexyl)-3-methyl-1,3-benzoxazol-2-one (PubChem CID 59541945) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 5-(1-hydroxy-4-oxocyclohexyl)-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(1-hydroxy-4-oxocyclohexyl)-3-methyl-1,3-benzoxazol-2-one
PubChem CID59541945
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name5-(1-hydroxy-4-oxocyclohexyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(C3(O)CCC(=O)CC3)cc21
InChIInChI=1S/C14H15NO4/c1-15-11-8-9(2-3-12(11)19-13(15)17)14(18)6-4-10(16)5-7-14/h2-3,8,18H,4-7H2,1H3
InChIKeyGZLMQUWOLLUAQF-UHFFFAOYSA-N
XLogP1.46
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxy-4-oxocyclohexyl)-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-(1-hydroxy-4-oxocyclohexyl)-3-methyl-1,3-benzoxazol-2-one (CID 59541945) is 5-(1-hydroxy-4-oxocyclohexyl)-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(1-hydroxy-4-oxocyclohexyl)-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(1-hydroxy-4-oxocyclohexyl)-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2ccc(C3(O)CCC(=O)CC3)cc21.
What is the InChIKey of 5-(1-hydroxy-4-oxocyclohexyl)-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is GZLMQUWOLLUAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-15-11-8-9(2-3-12(11)19-13(15)17)14(18)6-4-10(16)5-7-14/h2-3,8,18H,4-7H2,1H3.
What are the key properties of 5-(1-hydroxy-4-oxocyclohexyl)-3-methyl-1,3-benzoxazol-2-one?
5-(1-hydroxy-4-oxocyclohexyl)-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 261.28 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxy-4-oxocyclohexyl)-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 59541945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).