(1S,3aR,6aR)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carbonitrile

C10H15N — CID 102342709

IUPAC(1S,3aR,6aR)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carbonitrile
SMILESC[C@]1(C#N)CC[C@H]2CCC[C@H]21
InChIInChI=1S/C10H15N/c1-10(7-11)6-5-8-3-2-4-9(8)10/h8-9H,2-6H2,1H3/t8-,9-,10-/m1/s1
InChIKeyGZIYAMBHNDLTAC-OPRDCNLKSA-N
MW149.24 g/mol
LogP2.73
Rot. Bonds

About (1S,3aR,6aR)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carbonitrile

(1S,3aR,6aR)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carbonitrile (PubChem CID 102342709) has the molecular formula C10H15N and a molecular weight of 149.24 g/mol. Its IUPAC name is (1S,3aR,6aR)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carbonitrile.

Molecular Properties

Compound Name(1S,3aR,6aR)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carbonitrile
PubChem CID102342709
Molecular FormulaC10H15N
Molecular Weight149.24 g/mol
Exact Mass149.12
IUPAC Name(1S,3aR,6aR)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carbonitrile
SMILESC[C@]1(C#N)CC[C@H]2CCC[C@H]21
InChIInChI=1S/C10H15N/c1-10(7-11)6-5-8-3-2-4-9(8)10/h8-9H,2-6H2,1H3/t8-,9-,10-/m1/s1
InChIKeyGZIYAMBHNDLTAC-OPRDCNLKSA-N
XLogP2.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.24
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3,3-Dimethylbicyclo[2.2.1]heptane-2-carbonitrile
CID 21186841
Methylcyclopentyl [1r,2s]-trans-2-methylcyclopentylacetonitrile
CID 129662622
2,5-Bis(dicyanomethyl)-2-methylcyclopentane-1,1-dicarbonitrile
CID 134855916
(1R,2R,4S)-2-methylbicyclo[2.2.1]heptane-2-carbonitrile
CID 12754146
2-Methylbicyclo[2.2.1]heptane-2-carbonitrile
CID 12754145
1,2,3,3a,4,5,6,6a-Octahydropentalene-2,5-dicarbonitrile
CID 13778769
2,3-Dimethylbicyclo[2.2.1]heptane-2-carbonitrile
CID 20661409
4-Ethyl-6-(2,2,3-trimethyl-cyclopentyl)-hexanenitrile
CID 25003474
4-Methyl-6-(2,2,3-trimethylcyclopentyl)hexanenitrile
CID 25003832
2-[(1R)-2,2,3,3-tetramethylcyclopentyl]acetonitrile
CID 58477004
2-[(1S)-2,2,3,3-tetramethylcyclopentyl]acetonitrile
CID 58477023
2-(2,4,4-Trimethylcyclopentyl)-acetonitrile
CID 67065089

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,6aR)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carbonitrile?
The IUPAC name of (1S,3aR,6aR)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carbonitrile (CID 102342709) is (1S,3aR,6aR)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carbonitrile.
What is the SMILES notation for (1S,3aR,6aR)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carbonitrile?
The canonical SMILES for (1S,3aR,6aR)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carbonitrile is C[C@]1(C#N)CC[C@H]2CCC[C@H]21.
What is the InChIKey of (1S,3aR,6aR)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carbonitrile?
The InChIKey is GZIYAMBHNDLTAC-OPRDCNLKSA-N. The full InChI is InChI=1S/C10H15N/c1-10(7-11)6-5-8-3-2-4-9(8)10/h8-9H,2-6H2,1H3/t8-,9-,10-/m1/s1.
What are the key properties of (1S,3aR,6aR)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carbonitrile?
(1S,3aR,6aR)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carbonitrile has a molecular weight of 149.24 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,6aR)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carbonitrile is sourced from PubChem (CID 102342709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).