(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile

C13H21N — CID 54020010

IUPAC(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile
SMILESCCC1CCC2C[C@H](C#N)CC[C@@H]2C1
InChIInChI=1S/C13H21N/c1-2-10-3-5-13-8-11(9-14)4-6-12(13)7-10/h10-13H,2-8H2,1H3/t10?,11-,12-,13?/m1/s1
InChIKeyKYGOVPQNJRAZIB-QZQSVVMZSA-N
MW191.32 g/mol
LogP3.75
Rot. Bonds1

About (2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile

(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile (PubChem CID 54020010) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is (2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile
PubChem CID54020010
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile
SMILESCCC1CCC2C[C@H](C#N)CC[C@@H]2C1
InChIInChI=1S/C13H21N/c1-2-10-3-5-13-8-11(9-14)4-6-12(13)7-10/h10-13H,2-8H2,1H3/t10?,11-,12-,13?/m1/s1
InChIKeyKYGOVPQNJRAZIB-QZQSVVMZSA-N
XLogP3.75
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile?
The IUPAC name of (2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile (CID 54020010) is (2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile.
What is the SMILES notation for (2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile?
The canonical SMILES for (2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile is CCC1CCC2C[C@H](C#N)CC[C@@H]2C1.
What is the InChIKey of (2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile?
The InChIKey is KYGOVPQNJRAZIB-QZQSVVMZSA-N. The full InChI is InChI=1S/C13H21N/c1-2-10-3-5-13-8-11(9-14)4-6-12(13)7-10/h10-13H,2-8H2,1H3/t10?,11-,12-,13?/m1/s1.
What are the key properties of (2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile?
(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile has a molecular weight of 191.32 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 54020010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).