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

C10H13NO2 — CID 142205394

IUPAC3,6-dihydrocyclohepta[d][1,3]oxazol-2-one;ethane
SMILESCC.O=c1[nH]c2c(o1)C=CCC=C2
InChIInChI=1S/C8H7NO2.C2H6/c10-8-9-6-4-2-1-3-5-7(6)11-8;1-2/h2-5H,1H2,(H,9,10);1-2H3
InChIKeyOMJLAAZULXLKTC-UHFFFAOYSA-N
MW179.22 g/mol
LogP2.42
Rot. Bonds

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

3,6-dihydrocyclohepta[d][1,3]oxazol-2-one;ethane (PubChem CID 142205394) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 3,6-dihydrocyclohepta[d][1,3]oxazol-2-one;ethane.

Molecular Properties

Compound Name3,6-dihydrocyclohepta[d][1,3]oxazol-2-one;ethane
PubChem CID142205394
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name3,6-dihydrocyclohepta[d][1,3]oxazol-2-one;ethane
SMILESCC.O=c1[nH]c2c(o1)C=CCC=C2
InChIInChI=1S/C8H7NO2.C2H6/c10-8-9-6-4-2-1-3-5-7(6)11-8;1-2/h2-5H,1H2,(H,9,10);1-2H3
InChIKeyOMJLAAZULXLKTC-UHFFFAOYSA-N
XLogP2.42
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-ethenyl-5-prop-2-enyl-3H-1,3-oxazol-2-one
CID 70506048
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-methyl-6H-cyclohepta[d][1,3]oxazol-2-one
CID 123382803
(3,3-dimethylcyclohepta-1,4,6-trien-1-yl) N-(6-ethenylcyclododeca-1,3,5,7,9,11-hexaen-1-yl)carbamate
CID 123555223
5-buta-1,3-dienyl-4-methyl-3H-1,3-oxazol-2-one
CID 123826590
4-ethenyl-5-[(Z)-prop-1-enyl]-3H-1,3-oxazol-2-one
CID 129180584
5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3H-1,3-oxazol-2-one
CID 129299830
methyl N-(2-methyl-2H-pyran-4-yl)carbamate
CID 140330365
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

Frequently Asked Questions

What is the IUPAC name of 3,6-dihydrocyclohepta[d][1,3]oxazol-2-one;ethane?
The IUPAC name of 3,6-dihydrocyclohepta[d][1,3]oxazol-2-one;ethane (CID 142205394) is 3,6-dihydrocyclohepta[d][1,3]oxazol-2-one;ethane.
What is the SMILES notation for 3,6-dihydrocyclohepta[d][1,3]oxazol-2-one;ethane?
The canonical SMILES for 3,6-dihydrocyclohepta[d][1,3]oxazol-2-one;ethane is CC.O=c1[nH]c2c(o1)C=CCC=C2.
What is the InChIKey of 3,6-dihydrocyclohepta[d][1,3]oxazol-2-one;ethane?
The InChIKey is OMJLAAZULXLKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2.C2H6/c10-8-9-6-4-2-1-3-5-7(6)11-8;1-2/h2-5H,1H2,(H,9,10);1-2H3.
What are the key properties of 3,6-dihydrocyclohepta[d][1,3]oxazol-2-one;ethane?
3,6-dihydrocyclohepta[d][1,3]oxazol-2-one;ethane has a molecular weight of 179.22 g/mol, XLogP of 2.42, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydrocyclohepta[d][1,3]oxazol-2-one;ethane is sourced from PubChem (CID 142205394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).