2-[(2S,3R,4aR,8aR)-3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]acetonitrile

C12H19NO — CID 130927465

IUPAC2-[(2S,3R,4aR,8aR)-3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]acetonitrile
SMILESN#CC[C@@H]1C[C@H]2CCCC[C@@H]2C[C@H]1O
InChIInChI=1S/C12H19NO/c13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14/h9-12,14H,1-5,7-8H2/t9-,10-,11-,12-/m1/s1
InChIKeyYHYJKSLWUBPCJG-DDHJBXDOSA-N
MW193.29 g/mol
LogP2.48
Rot. Bonds1

About 2-[(2S,3R,4aR,8aR)-3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]acetonitrile

2-[(2S,3R,4aR,8aR)-3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]acetonitrile (PubChem CID 130927465) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 2-[(2S,3R,4aR,8aR)-3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S,3R,4aR,8aR)-3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]acetonitrile
PubChem CID130927465
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name2-[(2S,3R,4aR,8aR)-3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]acetonitrile
SMILESN#CC[C@@H]1C[C@H]2CCCC[C@@H]2C[C@H]1O
InChIInChI=1S/C12H19NO/c13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14/h9-12,14H,1-5,7-8H2/t9-,10-,11-,12-/m1/s1
InChIKeyYHYJKSLWUBPCJG-DDHJBXDOSA-N
XLogP2.48
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
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

(2S,3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3-diol
CID 22215815
(1S,2S,4R)-4-cyclooctyl-2-(hydroxymethyl)cyclopentan-1-ol
CID 67518986
(3aR,5R,6S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol
CID 130891181
2-(6-tricyclo[3.2.1.02,4]octanyl)acetonitrile
CID 165452248
(2S,3S,4aS,8aR)-3-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol
CID 98536249
2-[(2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]acetonitrile
CID 138979606
2-(2-bromocyclopropyl)acetonitrile
CID 141343888
2-cycloundecylacetonitrile
CID 89159933
2-(3-hydroxy-1-methylpiperidin-4-yl)acetonitrile
CID 105430088
(1R,6S)-bicyclo[4.1.0]heptane
CID 638054
2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16R)-9-(cyanomethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetonitrile
CID 98557470
2-[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]acetonitrile
CID 11896969

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4aR,8aR)-3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]acetonitrile?
The IUPAC name of 2-[(2S,3R,4aR,8aR)-3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]acetonitrile (CID 130927465) is 2-[(2S,3R,4aR,8aR)-3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S,3R,4aR,8aR)-3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S,3R,4aR,8aR)-3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]acetonitrile is N#CC[C@@H]1C[C@H]2CCCC[C@@H]2C[C@H]1O.
What is the InChIKey of 2-[(2S,3R,4aR,8aR)-3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]acetonitrile?
The InChIKey is YHYJKSLWUBPCJG-DDHJBXDOSA-N. The full InChI is InChI=1S/C12H19NO/c13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14/h9-12,14H,1-5,7-8H2/t9-,10-,11-,12-/m1/s1.
What are the key properties of 2-[(2S,3R,4aR,8aR)-3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]acetonitrile?
2-[(2S,3R,4aR,8aR)-3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]acetonitrile has a molecular weight of 193.29 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4aR,8aR)-3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]acetonitrile is sourced from PubChem (CID 130927465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).