3,7-dihydrocyclohepta[d][1,3]oxazol-2-one;ethane;molecular hydrogen

C10H15NO2 — CID 142448158

IUPAC3,7-dihydrocyclohepta[d][1,3]oxazol-2-one;ethane;molecular hydrogen
SMILESCC.O=c1[nH]c2c(o1)=CCC=CC=2.[H][H]
InChIInChI=1S/C8H7NO2.C2H6.H2/c10-8-9-6-4-2-1-3-5-7(6)11-8;1-2;/h1-2,4-5H,3H2,(H,9,10);1-2H3;1H
InChIKeyBEPLWAOMJOPISQ-UHFFFAOYSA-N
MW181.23 g/mol
LogP0.76
Rot. Bonds

About 3,7-dihydrocyclohepta[d][1,3]oxazol-2-one;ethane;molecular hydrogen

3,7-dihydrocyclohepta[d][1,3]oxazol-2-one;ethane;molecular hydrogen (PubChem CID 142448158) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 3,7-dihydrocyclohepta[d][1,3]oxazol-2-one;ethane;molecular hydrogen.

Molecular Properties

Compound Name3,7-dihydrocyclohepta[d][1,3]oxazol-2-one;ethane;molecular hydrogen
PubChem CID142448158
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name3,7-dihydrocyclohepta[d][1,3]oxazol-2-one;ethane;molecular hydrogen
SMILESCC.O=c1[nH]c2c(o1)=CCC=CC=2.[H][H]
InChIInChI=1S/C8H7NO2.C2H6.H2/c10-8-9-6-4-2-1-3-5-7(6)11-8;1-2;/h1-2,4-5H,3H2,(H,9,10);1-2H3;1H
InChIKeyBEPLWAOMJOPISQ-UHFFFAOYSA-N
XLogP0.76
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,7-dihydrocyclohepta[d][1,3]oxazol-2-one;ethane;molecular hydrogen?
The IUPAC name of 3,7-dihydrocyclohepta[d][1,3]oxazol-2-one;ethane;molecular hydrogen (CID 142448158) is 3,7-dihydrocyclohepta[d][1,3]oxazol-2-one;ethane;molecular hydrogen.
What is the SMILES notation for 3,7-dihydrocyclohepta[d][1,3]oxazol-2-one;ethane;molecular hydrogen?
The canonical SMILES for 3,7-dihydrocyclohepta[d][1,3]oxazol-2-one;ethane;molecular hydrogen is CC.O=c1[nH]c2c(o1)=CCC=CC=2.[H][H].
What is the InChIKey of 3,7-dihydrocyclohepta[d][1,3]oxazol-2-one;ethane;molecular hydrogen?
The InChIKey is BEPLWAOMJOPISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2.C2H6.H2/c10-8-9-6-4-2-1-3-5-7(6)11-8;1-2;/h1-2,4-5H,3H2,(H,9,10);1-2H3;1H.
What are the key properties of 3,7-dihydrocyclohepta[d][1,3]oxazol-2-one;ethane;molecular hydrogen?
3,7-dihydrocyclohepta[d][1,3]oxazol-2-one;ethane;molecular hydrogen has a molecular weight of 181.23 g/mol, XLogP of 0.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dihydrocyclohepta[d][1,3]oxazol-2-one;ethane;molecular hydrogen is sourced from PubChem (CID 142448158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).