2-(1,2-oxazol-5-ylmethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one

C13H14N2O2 — CID 83207378

IUPAC2-(1,2-oxazol-5-ylmethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
SMILESO=C1CCCCc2cn(Cc3ccno3)cc21
InChIInChI=1S/C13H14N2O2/c16-13-4-2-1-3-10-7-15(9-12(10)13)8-11-5-6-14-17-11/h5-7,9H,1-4,8H2
InChIKeyXWDBASFALJTRLN-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.43
Rot. Bonds2

About 2-(1,2-oxazol-5-ylmethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one

2-(1,2-oxazol-5-ylmethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one (PubChem CID 83207378) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-(1,2-oxazol-5-ylmethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one.

Molecular Properties

Compound Name2-(1,2-oxazol-5-ylmethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
PubChem CID83207378
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name2-(1,2-oxazol-5-ylmethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
SMILESO=C1CCCCc2cn(Cc3ccno3)cc21
InChIInChI=1S/C13H14N2O2/c16-13-4-2-1-3-10-7-15(9-12(10)13)8-11-5-6-14-17-11/h5-7,9H,1-4,8H2
InChIKeyXWDBASFALJTRLN-UHFFFAOYSA-N
XLogP2.43
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-oxazol-5-ylmethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
The IUPAC name of 2-(1,2-oxazol-5-ylmethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one (CID 83207378) is 2-(1,2-oxazol-5-ylmethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one.
What is the SMILES notation for 2-(1,2-oxazol-5-ylmethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
The canonical SMILES for 2-(1,2-oxazol-5-ylmethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one is O=C1CCCCc2cn(Cc3ccno3)cc21.
What is the InChIKey of 2-(1,2-oxazol-5-ylmethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
The InChIKey is XWDBASFALJTRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c16-13-4-2-1-3-10-7-15(9-12(10)13)8-11-5-6-14-17-11/h5-7,9H,1-4,8H2.
What are the key properties of 2-(1,2-oxazol-5-ylmethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
2-(1,2-oxazol-5-ylmethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one has a molecular weight of 230.27 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-oxazol-5-ylmethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one is sourced from PubChem (CID 83207378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).