6-oxo-3,4,7,8-tetrahydro-1H-isochromene-8a-carbonitrile

C10H11NO2 — CID 165441813

IUPAC6-oxo-3,4,7,8-tetrahydro-1H-isochromene-8a-carbonitrile
SMILESN#CC12CCC(=O)C=C1CCOC2
InChIInChI=1S/C10H11NO2/c11-6-10-3-1-9(12)5-8(10)2-4-13-7-10/h5H,1-4,7H2
InChIKeyLZKXMAJEJGXMLF-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.21
Rot. Bonds

About 6-oxo-3,4,7,8-tetrahydro-1H-isochromene-8a-carbonitrile

6-oxo-3,4,7,8-tetrahydro-1H-isochromene-8a-carbonitrile (PubChem CID 165441813) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 6-oxo-3,4,7,8-tetrahydro-1H-isochromene-8a-carbonitrile.

Molecular Properties

Compound Name6-oxo-3,4,7,8-tetrahydro-1H-isochromene-8a-carbonitrile
PubChem CID165441813
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name6-oxo-3,4,7,8-tetrahydro-1H-isochromene-8a-carbonitrile
SMILESN#CC12CCC(=O)C=C1CCOC2
InChIInChI=1S/C10H11NO2/c11-6-10-3-1-9(12)5-8(10)2-4-13-7-10/h5H,1-4,7H2
InChIKeyLZKXMAJEJGXMLF-UHFFFAOYSA-N
XLogP1.21
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4,6,7,8,8a-hexahydro-1H-2-benzopyran-6-one
CID 13482988
(8aS)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisochromene-7-carbonitrile
CID 135187474
(2R,4aR,8aS)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile
CID 135263524
(4aS,8aR)-4a-ethyl-8,8-dimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile
CID 135263528
(2S,4aR,8aS)-2,4a-diethyl-8,8-dimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile
CID 135263530
(4aR,8aS)-4a-ethyl-8,8-dimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile
CID 135263531
(2S,4aS,8aR)-2-ethyl-4a,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile
CID 135263536
(2R,4aS,8aR)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile
CID 135263563
(2S,4aS,8aR)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile
CID 135263564
(2R,4aS,8aR)-4a-ethyl-2,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile
CID 135263647
(2S,4aS,8aR)-2,4a-diethyl-8,8-dimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile
CID 135263651
(2R,4aR,8aS)-4a-ethyl-2,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile
CID 135263655

Frequently Asked Questions

What is the IUPAC name of 6-oxo-3,4,7,8-tetrahydro-1H-isochromene-8a-carbonitrile?
The IUPAC name of 6-oxo-3,4,7,8-tetrahydro-1H-isochromene-8a-carbonitrile (CID 165441813) is 6-oxo-3,4,7,8-tetrahydro-1H-isochromene-8a-carbonitrile.
What is the SMILES notation for 6-oxo-3,4,7,8-tetrahydro-1H-isochromene-8a-carbonitrile?
The canonical SMILES for 6-oxo-3,4,7,8-tetrahydro-1H-isochromene-8a-carbonitrile is N#CC12CCC(=O)C=C1CCOC2.
What is the InChIKey of 6-oxo-3,4,7,8-tetrahydro-1H-isochromene-8a-carbonitrile?
The InChIKey is LZKXMAJEJGXMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c11-6-10-3-1-9(12)5-8(10)2-4-13-7-10/h5H,1-4,7H2.
What are the key properties of 6-oxo-3,4,7,8-tetrahydro-1H-isochromene-8a-carbonitrile?
6-oxo-3,4,7,8-tetrahydro-1H-isochromene-8a-carbonitrile has a molecular weight of 177.20 g/mol, XLogP of 1.21, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-3,4,7,8-tetrahydro-1H-isochromene-8a-carbonitrile is sourced from PubChem (CID 165441813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).