4-(2-methyl-1,3-benzoxazol-6-yl)cyclohexan-1-one

C14H15NO2 — CID 116963374

IUPAC4-(2-methyl-1,3-benzoxazol-6-yl)cyclohexan-1-one
SMILESCc1nc2ccc(C3CCC(=O)CC3)cc2o1
InChIInChI=1S/C14H15NO2/c1-9-15-13-7-4-11(8-14(13)17-9)10-2-5-12(16)6-3-10/h4,7-8,10H,2-3,5-6H2,1H3
InChIKeyWYTFDWJVHOCYSH-UHFFFAOYSA-N
MW229.28 g/mol
LogP3.36
Rot. Bonds1

About 4-(2-methyl-1,3-benzoxazol-6-yl)cyclohexan-1-one

4-(2-methyl-1,3-benzoxazol-6-yl)cyclohexan-1-one (PubChem CID 116963374) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-(2-methyl-1,3-benzoxazol-6-yl)cyclohexan-1-one.

Molecular Properties

Compound Name4-(2-methyl-1,3-benzoxazol-6-yl)cyclohexan-1-one
PubChem CID116963374
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name4-(2-methyl-1,3-benzoxazol-6-yl)cyclohexan-1-one
SMILESCc1nc2ccc(C3CCC(=O)CC3)cc2o1
InChIInChI=1S/C14H15NO2/c1-9-15-13-7-4-11(8-14(13)17-9)10-2-5-12(16)6-3-10/h4,7-8,10H,2-3,5-6H2,1H3
InChIKeyWYTFDWJVHOCYSH-UHFFFAOYSA-N
XLogP3.36
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1,3-benzoxazol-6-yl)cyclohexan-1-one?
The IUPAC name of 4-(2-methyl-1,3-benzoxazol-6-yl)cyclohexan-1-one (CID 116963374) is 4-(2-methyl-1,3-benzoxazol-6-yl)cyclohexan-1-one.
What is the SMILES notation for 4-(2-methyl-1,3-benzoxazol-6-yl)cyclohexan-1-one?
The canonical SMILES for 4-(2-methyl-1,3-benzoxazol-6-yl)cyclohexan-1-one is Cc1nc2ccc(C3CCC(=O)CC3)cc2o1.
What is the InChIKey of 4-(2-methyl-1,3-benzoxazol-6-yl)cyclohexan-1-one?
The InChIKey is WYTFDWJVHOCYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-9-15-13-7-4-11(8-14(13)17-9)10-2-5-12(16)6-3-10/h4,7-8,10H,2-3,5-6H2,1H3.
What are the key properties of 4-(2-methyl-1,3-benzoxazol-6-yl)cyclohexan-1-one?
4-(2-methyl-1,3-benzoxazol-6-yl)cyclohexan-1-one has a molecular weight of 229.28 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,3-benzoxazol-6-yl)cyclohexan-1-one is sourced from PubChem (CID 116963374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).