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

C9H9NO2 — CID 177159076

IUPAC6-methyl-3,6-dihydrocyclohepta[d][1,3]oxazol-2-one
SMILESCC1C=Cc2[nH]c(=O)oc2C=C1
InChIInChI=1S/C9H9NO2/c1-6-2-4-7-8(5-3-6)12-9(11)10-7/h2-6H,1H3,(H,10,11)
InChIKeyOILFKRYFXNOOPA-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.64
Rot. Bonds

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

6-methyl-3,6-dihydrocyclohepta[d][1,3]oxazol-2-one (PubChem CID 177159076) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 6-methyl-3,6-dihydrocyclohepta[d][1,3]oxazol-2-one.

Molecular Properties

Compound Name6-methyl-3,6-dihydrocyclohepta[d][1,3]oxazol-2-one
PubChem CID177159076
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name6-methyl-3,6-dihydrocyclohepta[d][1,3]oxazol-2-one
SMILESCC1C=Cc2[nH]c(=O)oc2C=C1
InChIInChI=1S/C9H9NO2/c1-6-2-4-7-8(5-3-6)12-9(11)10-7/h2-6H,1H3,(H,10,11)
InChIKeyOILFKRYFXNOOPA-UHFFFAOYSA-N
XLogP1.64
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,6-Dihydrocyclohepta[d][1,3]oxazol-2-one
CID 91200506
6,6-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one
CID 91201490
(3,3-dimethylcyclohepta-1,4,6-trien-1-yl) N-(6-ethenylcyclododeca-1,3,5,7,9,11-hexaen-1-yl)carbamate
CID 123555223
4-ethenyl-5-[(Z)-prop-1-enyl]-3H-1,3-oxazol-2-one
CID 129180584
Ethane;6-methyl-3,8-dihydrocyclohepta[d][1,3]oxazol-2-one
CID 141871373
ethane;4-ethenyl-5-[(Z)-prop-1-enyl]-3H-1,3-oxazol-2-one
CID 141897540
4,5-bis[(Z)-prop-1-enyl]-3H-1,3-oxazol-2-one;ethane
CID 142057788
4,5-bis[(Z)-prop-1-enyl]-3H-1,3-oxazol-2-one
CID 142057789
3,6-Dihydrocyclohepta[d][1,3]oxazol-2-one;ethane
CID 142205394
4-ethenyl-5-prop-1-en-2-yl-3H-1,3-oxazol-2-one
CID 142266560
3,7-Dihydrocyclohepta[d][1,3]oxazol-2-one;ethane;molecular hydrogen
CID 142448158
7-Methyl-3,7-dihydrocyclohepta[d][1,3]oxazol-2-one;propane
CID 142969705

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3,6-dihydrocyclohepta[d][1,3]oxazol-2-one?
The IUPAC name of 6-methyl-3,6-dihydrocyclohepta[d][1,3]oxazol-2-one (CID 177159076) is 6-methyl-3,6-dihydrocyclohepta[d][1,3]oxazol-2-one.
What is the SMILES notation for 6-methyl-3,6-dihydrocyclohepta[d][1,3]oxazol-2-one?
The canonical SMILES for 6-methyl-3,6-dihydrocyclohepta[d][1,3]oxazol-2-one is CC1C=Cc2[nH]c(=O)oc2C=C1.
What is the InChIKey of 6-methyl-3,6-dihydrocyclohepta[d][1,3]oxazol-2-one?
The InChIKey is OILFKRYFXNOOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-6-2-4-7-8(5-3-6)12-9(11)10-7/h2-6H,1H3,(H,10,11).
What are the key properties of 6-methyl-3,6-dihydrocyclohepta[d][1,3]oxazol-2-one?
6-methyl-3,6-dihydrocyclohepta[d][1,3]oxazol-2-one has a molecular weight of 163.18 g/mol, XLogP of 1.64, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3,6-dihydrocyclohepta[d][1,3]oxazol-2-one is sourced from PubChem (CID 177159076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).