(1S,10bR)-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1-carbonitrile

C12H12N2O — CID 101470333

IUPAC(1S,10bR)-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1-carbonitrile
SMILESN#C[C@H]1CON2CCc3ccccc3[C@@H]12
InChIInChI=1S/C12H12N2O/c13-7-10-8-15-14-6-5-9-3-1-2-4-11(9)12(10)14/h1-4,10,12H,5-6,8H2/t10-,12+/m0/s1
InChIKeyHPKPMPLZVLEHTM-CMPLNLGQSA-N
MW200.24 g/mol
LogP1.67
Rot. Bonds

About (1S,10bR)-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1-carbonitrile

(1S,10bR)-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1-carbonitrile (PubChem CID 101470333) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is (1S,10bR)-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name(1S,10bR)-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1-carbonitrile
PubChem CID101470333
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name(1S,10bR)-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1-carbonitrile
SMILESN#C[C@H]1CON2CCc3ccccc3[C@@H]12
InChIInChI=1S/C12H12N2O/c13-7-10-8-15-14-6-5-9-3-1-2-4-11(9)12(10)14/h1-4,10,12H,5-6,8H2/t10-,12+/m0/s1
InChIKeyHPKPMPLZVLEHTM-CMPLNLGQSA-N
XLogP1.67
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,10bR)-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1-carbonitrile?
The IUPAC name of (1S,10bR)-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1-carbonitrile (CID 101470333) is (1S,10bR)-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1-carbonitrile.
What is the SMILES notation for (1S,10bR)-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1-carbonitrile?
The canonical SMILES for (1S,10bR)-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1-carbonitrile is N#C[C@H]1CON2CCc3ccccc3[C@@H]12.
What is the InChIKey of (1S,10bR)-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1-carbonitrile?
The InChIKey is HPKPMPLZVLEHTM-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H12N2O/c13-7-10-8-15-14-6-5-9-3-1-2-4-11(9)12(10)14/h1-4,10,12H,5-6,8H2/t10-,12+/m0/s1.
What are the key properties of (1S,10bR)-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1-carbonitrile?
(1S,10bR)-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1-carbonitrile has a molecular weight of 200.24 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10bR)-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1-carbonitrile is sourced from PubChem (CID 101470333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).