3-methyl-1-(2-methylcyclohepta[d][1,3]oxazol-8-yl)butan-2-one

C14H15NO2 — CID 91014112

IUPAC3-methyl-1-(2-methylcyclohepta[d][1,3]oxazol-8-yl)butan-2-one
SMILESCc1nc2c(o1)C(CC(=O)C(C)C)=CC=C=C2
InChIInChI=1S/C14H15NO2/c1-9(2)13(16)8-11-6-4-5-7-12-14(11)17-10(3)15-12/h4,6-7,9H,8H2,1-3H3
InChIKeyAOLKFKWCSVCQPB-UHFFFAOYSA-N
MW229.28 g/mol
LogP3.16
Rot. Bonds3

About 3-methyl-1-(2-methylcyclohepta[d][1,3]oxazol-8-yl)butan-2-one

3-methyl-1-(2-methylcyclohepta[d][1,3]oxazol-8-yl)butan-2-one (PubChem CID 91014112) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-methyl-1-(2-methylcyclohepta[d][1,3]oxazol-8-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-1-(2-methylcyclohepta[d][1,3]oxazol-8-yl)butan-2-one
PubChem CID91014112
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name3-methyl-1-(2-methylcyclohepta[d][1,3]oxazol-8-yl)butan-2-one
SMILESCc1nc2c(o1)C(CC(=O)C(C)C)=CC=C=C2
InChIInChI=1S/C14H15NO2/c1-9(2)13(16)8-11-6-4-5-7-12-14(11)17-10(3)15-12/h4,6-7,9H,8H2,1-3H3
InChIKeyAOLKFKWCSVCQPB-UHFFFAOYSA-N
XLogP3.16
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methyl-1-(2-methylcyclohepta[d][1,3]oxazol-8-yl)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylcyclohepta[d][1,3]oxazol-8-yl)butan-2-one?
The IUPAC name of 3-methyl-1-(2-methylcyclohepta[d][1,3]oxazol-8-yl)butan-2-one (CID 91014112) is 3-methyl-1-(2-methylcyclohepta[d][1,3]oxazol-8-yl)butan-2-one.
What is the SMILES notation for 3-methyl-1-(2-methylcyclohepta[d][1,3]oxazol-8-yl)butan-2-one?
The canonical SMILES for 3-methyl-1-(2-methylcyclohepta[d][1,3]oxazol-8-yl)butan-2-one is Cc1nc2c(o1)C(CC(=O)C(C)C)=CC=C=C2.
What is the InChIKey of 3-methyl-1-(2-methylcyclohepta[d][1,3]oxazol-8-yl)butan-2-one?
The InChIKey is AOLKFKWCSVCQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-9(2)13(16)8-11-6-4-5-7-12-14(11)17-10(3)15-12/h4,6-7,9H,8H2,1-3H3.
What are the key properties of 3-methyl-1-(2-methylcyclohepta[d][1,3]oxazol-8-yl)butan-2-one?
3-methyl-1-(2-methylcyclohepta[d][1,3]oxazol-8-yl)butan-2-one has a molecular weight of 229.28 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylcyclohepta[d][1,3]oxazol-8-yl)butan-2-one is sourced from PubChem (CID 91014112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).