9b-butyl-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one

C14H17NO2 — CID 23178365

IUPAC9b-butyl-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one
SMILESCCCCC12OCCN1C(=O)c1ccccc12
InChIInChI=1S/C14H17NO2/c1-2-3-8-14-12-7-5-4-6-11(12)13(16)15(14)9-10-17-14/h4-7H,2-3,8-10H2,1H3
InChIKeyDZJWCLSSIPDRLZ-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.52
Rot. Bonds3

About 9b-butyl-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one

9b-butyl-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one (PubChem CID 23178365) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 9b-butyl-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one.

Molecular Properties

Compound Name9b-butyl-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one
PubChem CID23178365
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name9b-butyl-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one
SMILESCCCCC12OCCN1C(=O)c1ccccc12
InChIInChI=1S/C14H17NO2/c1-2-3-8-14-12-7-5-4-6-11(12)13(16)15(14)9-10-17-14/h4-7H,2-3,8-10H2,1H3
InChIKeyDZJWCLSSIPDRLZ-UHFFFAOYSA-N
XLogP2.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9b-butyl-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one?
The IUPAC name of 9b-butyl-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one (CID 23178365) is 9b-butyl-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one.
What is the SMILES notation for 9b-butyl-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one?
The canonical SMILES for 9b-butyl-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one is CCCCC12OCCN1C(=O)c1ccccc12.
What is the InChIKey of 9b-butyl-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one?
The InChIKey is DZJWCLSSIPDRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-2-3-8-14-12-7-5-4-6-11(12)13(16)15(14)9-10-17-14/h4-7H,2-3,8-10H2,1H3.
What are the key properties of 9b-butyl-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one?
9b-butyl-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one has a molecular weight of 231.29 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9b-butyl-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one is sourced from PubChem (CID 23178365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).