2-oxo-4,5,6,7,8,9-hexahydro-3H-benzo[7]annulene-4a-carbonitrile

C12H15NO — CID 101229953

IUPAC2-oxo-4,5,6,7,8,9-hexahydro-3H-benzo[7]annulene-4a-carbonitrile
SMILESN#CC12CCCCCC1=CC(=O)CC2
InChIInChI=1S/C12H15NO/c13-9-12-6-3-1-2-4-10(12)8-11(14)5-7-12/h8H,1-7H2
InChIKeyQGUHOPSURROYMK-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.75
Rot. Bonds

About 2-oxo-4,5,6,7,8,9-hexahydro-3H-benzo[7]annulene-4a-carbonitrile

2-oxo-4,5,6,7,8,9-hexahydro-3H-benzo[7]annulene-4a-carbonitrile (PubChem CID 101229953) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-oxo-4,5,6,7,8,9-hexahydro-3H-benzo[7]annulene-4a-carbonitrile.

Molecular Properties

Compound Name2-oxo-4,5,6,7,8,9-hexahydro-3H-benzo[7]annulene-4a-carbonitrile
PubChem CID101229953
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name2-oxo-4,5,6,7,8,9-hexahydro-3H-benzo[7]annulene-4a-carbonitrile
SMILESN#CC12CCCCCC1=CC(=O)CC2
InChIInChI=1S/C12H15NO/c13-9-12-6-3-1-2-4-10(12)8-11(14)5-7-12/h8H,1-7H2
InChIKeyQGUHOPSURROYMK-UHFFFAOYSA-N
XLogP2.75
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-oxo-3,4,7,8-tetrahydro-1H-isochromene-8a-carbonitrile
CID 165441813
4a-hydroxy-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 22950908
(4aS)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 7000123
8a-methyl-1,4,5,6,7,8-hexahydroazulen-2-one
CID 577910
2-(cyclohexen-1-yl)spiro[3.5]nonane-2-carbonitrile
CID 116659301
2-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)acetonitrile
CID 10583394
4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 11401118
(4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylic acid
CID 13094704
(7aS)-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one
CID 22216641
4-(cyclohexen-1-yl)piperidine-4-carbonitrile
CID 116659296
4a-(3-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 24975861
(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-1-carbonitrile
CID 10419691

Frequently Asked Questions

What is the IUPAC name of 2-oxo-4,5,6,7,8,9-hexahydro-3H-benzo[7]annulene-4a-carbonitrile?
The IUPAC name of 2-oxo-4,5,6,7,8,9-hexahydro-3H-benzo[7]annulene-4a-carbonitrile (CID 101229953) is 2-oxo-4,5,6,7,8,9-hexahydro-3H-benzo[7]annulene-4a-carbonitrile.
What is the SMILES notation for 2-oxo-4,5,6,7,8,9-hexahydro-3H-benzo[7]annulene-4a-carbonitrile?
The canonical SMILES for 2-oxo-4,5,6,7,8,9-hexahydro-3H-benzo[7]annulene-4a-carbonitrile is N#CC12CCCCCC1=CC(=O)CC2.
What is the InChIKey of 2-oxo-4,5,6,7,8,9-hexahydro-3H-benzo[7]annulene-4a-carbonitrile?
The InChIKey is QGUHOPSURROYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c13-9-12-6-3-1-2-4-10(12)8-11(14)5-7-12/h8H,1-7H2.
What are the key properties of 2-oxo-4,5,6,7,8,9-hexahydro-3H-benzo[7]annulene-4a-carbonitrile?
2-oxo-4,5,6,7,8,9-hexahydro-3H-benzo[7]annulene-4a-carbonitrile has a molecular weight of 189.26 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4,5,6,7,8,9-hexahydro-3H-benzo[7]annulene-4a-carbonitrile is sourced from PubChem (CID 101229953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).