4-hydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile

C12H19NO — CID 12673531

IUPAC4-hydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
SMILESCC12CCCCC1CC(C#N)CC2O
InChIInChI=1S/C12H19NO/c1-12-5-3-2-4-10(12)6-9(8-13)7-11(12)14/h9-11,14H,2-7H2,1H3
InChIKeyUZQKHLVPNRMJDX-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.48
Rot. Bonds

About 4-hydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile

4-hydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile (PubChem CID 12673531) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 4-hydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name4-hydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
PubChem CID12673531
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name4-hydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
SMILESCC12CCCCC1CC(C#N)CC2O
InChIInChI=1S/C12H19NO/c1-12-5-3-2-4-10(12)6-9(8-13)7-11(12)14/h9-11,14H,2-7H2,1H3
InChIKeyUZQKHLVPNRMJDX-UHFFFAOYSA-N
XLogP2.48
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol
CID 130126609
(4R,4aS,8aR)-4-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile
CID 131154338
cyclohexanecarbonitrile;fluoromethane
CID 143506107
(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 45043725
2,2-dimethylcyclohexan-1-ol
CID 557637
(5R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11868970
(5S,7R,8S,9S,10S,12S,13S,14R)-7,12-dihydroxy-14-iodo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 163530297
(3S,5S,8R,9R,10R,13S,16R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-16-carbonitrile
CID 118580569
1-[(5R,8R,9S,10S,12R,13S,14S,17S)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 22212681
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 118490416
(3S,5R,8S,9R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 102247197
2-cycloheptyl-2-methylcycloheptan-1-amine
CID 160840107

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile?
The IUPAC name of 4-hydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile (CID 12673531) is 4-hydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile.
What is the SMILES notation for 4-hydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile?
The canonical SMILES for 4-hydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile is CC12CCCCC1CC(C#N)CC2O.
What is the InChIKey of 4-hydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile?
The InChIKey is UZQKHLVPNRMJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-12-5-3-2-4-10(12)6-9(8-13)7-11(12)14/h9-11,14H,2-7H2,1H3.
What are the key properties of 4-hydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile?
4-hydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile has a molecular weight of 193.29 g/mol, XLogP of 2.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile is sourced from PubChem (CID 12673531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).