3-methyl-6H-cyclohepta[d][1,3]oxazol-2-one

C9H9NO2 — CID 123382803

IUPAC3-methyl-6H-cyclohepta[d][1,3]oxazol-2-one
SMILESCn1c2c(oc1=O)C=CCC=C2
InChIInChI=1S/C9H9NO2/c1-10-7-5-3-2-4-6-8(7)12-9(10)11/h3-6H,2H2,1H3
InChIKeyMRRDSTXREMRYQY-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.41
Rot. Bonds

About 3-methyl-6H-cyclohepta[d][1,3]oxazol-2-one

3-methyl-6H-cyclohepta[d][1,3]oxazol-2-one (PubChem CID 123382803) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 3-methyl-6H-cyclohepta[d][1,3]oxazol-2-one.

Molecular Properties

Compound Name3-methyl-6H-cyclohepta[d][1,3]oxazol-2-one
PubChem CID123382803
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name3-methyl-6H-cyclohepta[d][1,3]oxazol-2-one
SMILESCn1c2c(oc1=O)C=CCC=C2
InChIInChI=1S/C9H9NO2/c1-10-7-5-3-2-4-6-8(7)12-9(10)11/h3-6H,2H2,1H3
InChIKeyMRRDSTXREMRYQY-UHFFFAOYSA-N
XLogP1.41
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dimethyl-5-[(Z)-prop-1-enyl]-1,3-oxazol-2-one
CID 132063615
3,6-Dihydrocyclohepta[d][1,3]oxazol-2-one;ethane
CID 142205394
3-Methyl-4,5-dihydro-1,3-benzoxazol-2-one
CID 142262002
4,5-Bis(ethenyl)-3-methyl-1,3-oxazol-2-one;ethane
CID 143201376
4,5-Bis(ethenyl)-3-methyl-1,3-oxazol-2-one
CID 143201377
ethane;5-ethyl-3-methyl-8H-cyclohepta[d][1,3]oxazol-2-one
CID 143342595
3-Methylcyclohepta[d][1,3]oxazol-2-one
CID 143468987
6-ethyl-3-propan-2-yl-4H-cyclohepta[d][1,3]oxazol-2-one
CID 143587682
3,5-Diethylcyclohepta[d][1,3]oxazol-2-one;ethane
CID 143588694
3-ethyl-5-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-4-methyl-1,3-oxazol-2-one
CID 143588735
ethane;3-methyl-6H-cyclohepta[d][1,3]oxazol-2-one
CID 143798284
3,6-dimethyl-6H-cyclohepta[d][1,3]oxazol-2-one
CID 143839020

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6H-cyclohepta[d][1,3]oxazol-2-one?
The IUPAC name of 3-methyl-6H-cyclohepta[d][1,3]oxazol-2-one (CID 123382803) is 3-methyl-6H-cyclohepta[d][1,3]oxazol-2-one.
What is the SMILES notation for 3-methyl-6H-cyclohepta[d][1,3]oxazol-2-one?
The canonical SMILES for 3-methyl-6H-cyclohepta[d][1,3]oxazol-2-one is Cn1c2c(oc1=O)C=CCC=C2.
What is the InChIKey of 3-methyl-6H-cyclohepta[d][1,3]oxazol-2-one?
The InChIKey is MRRDSTXREMRYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-10-7-5-3-2-4-6-8(7)12-9(10)11/h3-6H,2H2,1H3.
What are the key properties of 3-methyl-6H-cyclohepta[d][1,3]oxazol-2-one?
3-methyl-6H-cyclohepta[d][1,3]oxazol-2-one has a molecular weight of 163.18 g/mol, XLogP of 1.41, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6H-cyclohepta[d][1,3]oxazol-2-one is sourced from PubChem (CID 123382803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).