3-methylcyclohepta[d][1,3]oxazol-2-one

C9H7NO2 — CID 143468987

IUPAC3-methylcyclohepta[d][1,3]oxazol-2-one
SMILESCn1c2c(oc1=O)C=CC=C=C2
InChIInChI=1S/C9H7NO2/c1-10-7-5-3-2-4-6-8(7)12-9(10)11/h2,4-6H,1H3
InChIKeyLQZKLYFHGUVLHJ-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.17
Rot. Bonds

About 3-methylcyclohepta[d][1,3]oxazol-2-one

3-methylcyclohepta[d][1,3]oxazol-2-one (PubChem CID 143468987) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 3-methylcyclohepta[d][1,3]oxazol-2-one.

Molecular Properties

Compound Name3-methylcyclohepta[d][1,3]oxazol-2-one
PubChem CID143468987
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name3-methylcyclohepta[d][1,3]oxazol-2-one
SMILESCn1c2c(oc1=O)C=CC=C=C2
InChIInChI=1S/C9H7NO2/c1-10-7-5-3-2-4-6-8(7)12-9(10)11/h2,4-6H,1H3
InChIKeyLQZKLYFHGUVLHJ-UHFFFAOYSA-N
XLogP1.17
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-6H-cyclohepta[d][1,3]oxazol-2-one
CID 123382803
3,4-dimethyl-5-[(Z)-prop-1-enyl]-1,3-oxazol-2-one
CID 132063615
4-ethenyl-5-[(Z)-prop-1-enyl]-2H-1,3-oxazole-3-carbaldehyde
CID 141808690
5-ethenyl-3-ethyl-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-one
CID 142026365
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;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
3-ethyl-6-methyl-6H-cyclohepta[d][1,3]oxazol-2-one
CID 145369363
5-[(1Z)-3-chlorobuta-1,3-dienyl]-3,4-dimethyl-1,3-oxazol-2-one
CID 155359801
5-[(1E)-1-bromobuta-1,3-dienyl]-3,4-dimethyl-1,3-oxazol-2-one
CID 163823716
ethane;5-ethenyl-3-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-one
CID 168165812

Frequently Asked Questions

What is the IUPAC name of 3-methylcyclohepta[d][1,3]oxazol-2-one?
The IUPAC name of 3-methylcyclohepta[d][1,3]oxazol-2-one (CID 143468987) is 3-methylcyclohepta[d][1,3]oxazol-2-one.
What is the SMILES notation for 3-methylcyclohepta[d][1,3]oxazol-2-one?
The canonical SMILES for 3-methylcyclohepta[d][1,3]oxazol-2-one is Cn1c2c(oc1=O)C=CC=C=C2.
What is the InChIKey of 3-methylcyclohepta[d][1,3]oxazol-2-one?
The InChIKey is LQZKLYFHGUVLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c1-10-7-5-3-2-4-6-8(7)12-9(10)11/h2,4-6H,1H3.
What are the key properties of 3-methylcyclohepta[d][1,3]oxazol-2-one?
3-methylcyclohepta[d][1,3]oxazol-2-one has a molecular weight of 161.16 g/mol, XLogP of 1.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylcyclohepta[d][1,3]oxazol-2-one is sourced from PubChem (CID 143468987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).