3-oxo-5,6,7,8,9,10-hexahydro-2H-cycloocta[c]pyridine-4-carbonitrile

C12H14N2O — CID 119054196

IUPAC3-oxo-5,6,7,8,9,10-hexahydro-2H-cycloocta[c]pyridine-4-carbonitrile
SMILESN#Cc1c2c(c[nH]c1=O)CCCCCC2
InChIInChI=1S/C12H14N2O/c13-7-11-10-6-4-2-1-3-5-9(10)8-14-12(11)15/h8H,1-6H2,(H,14,15)
InChIKeyVJWZKRAKLRGELO-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.91
Rot. Bonds

About 3-oxo-5,6,7,8,9,10-hexahydro-2H-cycloocta[c]pyridine-4-carbonitrile

3-oxo-5,6,7,8,9,10-hexahydro-2H-cycloocta[c]pyridine-4-carbonitrile (PubChem CID 119054196) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 3-oxo-5,6,7,8,9,10-hexahydro-2H-cycloocta[c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-oxo-5,6,7,8,9,10-hexahydro-2H-cycloocta[c]pyridine-4-carbonitrile
PubChem CID119054196
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name3-oxo-5,6,7,8,9,10-hexahydro-2H-cycloocta[c]pyridine-4-carbonitrile
SMILESN#Cc1c2c(c[nH]c1=O)CCCCCC2
InChIInChI=1S/C12H14N2O/c13-7-11-10-6-4-2-1-3-5-9(10)8-14-12(11)15/h8H,1-6H2,(H,14,15)
InChIKeyVJWZKRAKLRGELO-UHFFFAOYSA-N
XLogP1.91
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-oxo-1,3,4,7-tetrahydrothiopyrano[3,4-c]pyridine-5-carbonitrile
CID 82375955
4-propanoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
CID 119053854
6-methyl-3,8-dioxo-2,5,6,7-tetrahydroisoquinoline-4-carbonitrile
CID 66490007
1-oxo-3-sulfanyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 83668138
1-(4-methylphenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 15026822
1,5,6,7,8,9-hexahydrocyclohepta[f]indole-3-carbonitrile
CID 83984777
3-oxo-2-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 82119298
tert-butyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate
CID 135396047
1-(4-bromophenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 71501817
3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
CID 177336776
3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
CID 117383063
4,5,6,7-tetrahydro-2H-isoindole-1-carboxamide
CID 175882211

Frequently Asked Questions

What is the IUPAC name of 3-oxo-5,6,7,8,9,10-hexahydro-2H-cycloocta[c]pyridine-4-carbonitrile?
The IUPAC name of 3-oxo-5,6,7,8,9,10-hexahydro-2H-cycloocta[c]pyridine-4-carbonitrile (CID 119054196) is 3-oxo-5,6,7,8,9,10-hexahydro-2H-cycloocta[c]pyridine-4-carbonitrile.
What is the SMILES notation for 3-oxo-5,6,7,8,9,10-hexahydro-2H-cycloocta[c]pyridine-4-carbonitrile?
The canonical SMILES for 3-oxo-5,6,7,8,9,10-hexahydro-2H-cycloocta[c]pyridine-4-carbonitrile is N#Cc1c2c(c[nH]c1=O)CCCCCC2.
What is the InChIKey of 3-oxo-5,6,7,8,9,10-hexahydro-2H-cycloocta[c]pyridine-4-carbonitrile?
The InChIKey is VJWZKRAKLRGELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c13-7-11-10-6-4-2-1-3-5-9(10)8-14-12(11)15/h8H,1-6H2,(H,14,15).
What are the key properties of 3-oxo-5,6,7,8,9,10-hexahydro-2H-cycloocta[c]pyridine-4-carbonitrile?
3-oxo-5,6,7,8,9,10-hexahydro-2H-cycloocta[c]pyridine-4-carbonitrile has a molecular weight of 202.26 g/mol, XLogP of 1.91, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-5,6,7,8,9,10-hexahydro-2H-cycloocta[c]pyridine-4-carbonitrile is sourced from PubChem (CID 119054196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).