trans-(3R,4R)-1-(cyanomethyl)-3,4-dimethylcyclopentane-1-carbonitrile

C10H14N2 — CID 12970149

IUPACtrans-(3R,4R)-1-(cyanomethyl)-3,4-dimethylcyclopentane-1-carbonitrile
SMILESC[C@@H]1CC(C#N)(CC#N)C[C@H]1C
InChIInChI=1S/C10H14N2/c1-8-5-10(7-12,3-4-11)6-9(8)2/h8-9H,3,5-6H2,1-2H3/t8-,9-/m1/s1
InChIKeyLITYSRRJCUQLBN-RKDXNWHRSA-N
MW162.24 g/mol
LogP2.48
Rot. Bonds1

About trans-(3R,4R)-1-(cyanomethyl)-3,4-dimethylcyclopentane-1-carbonitrile

trans-(3R,4R)-1-(cyanomethyl)-3,4-dimethylcyclopentane-1-carbonitrile (PubChem CID 12970149) has the molecular formula C10H14N2 and a molecular weight of 162.24 g/mol. Its IUPAC name is trans-(3R,4R)-1-(cyanomethyl)-3,4-dimethylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(3R,4R)-1-(cyanomethyl)-3,4-dimethylcyclopentane-1-carbonitrile
PubChem CID12970149
Molecular FormulaC10H14N2
Molecular Weight162.24 g/mol
Exact Mass162.12
IUPAC Nametrans-(3R,4R)-1-(cyanomethyl)-3,4-dimethylcyclopentane-1-carbonitrile
SMILESC[C@@H]1CC(C#N)(CC#N)C[C@H]1C
InChIInChI=1S/C10H14N2/c1-8-5-10(7-12,3-4-11)6-9(8)2/h8-9H,3,5-6H2,1-2H3/t8-,9-/m1/s1
InChIKeyLITYSRRJCUQLBN-RKDXNWHRSA-N
XLogP2.48
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(3R,4R)-1-(cyanomethyl)-3,4-dimethylcyclopentane-1-carbonitrile?
The IUPAC name of trans-(3R,4R)-1-(cyanomethyl)-3,4-dimethylcyclopentane-1-carbonitrile (CID 12970149) is trans-(3R,4R)-1-(cyanomethyl)-3,4-dimethylcyclopentane-1-carbonitrile.
What is the SMILES notation for trans-(3R,4R)-1-(cyanomethyl)-3,4-dimethylcyclopentane-1-carbonitrile?
The canonical SMILES for trans-(3R,4R)-1-(cyanomethyl)-3,4-dimethylcyclopentane-1-carbonitrile is C[C@@H]1CC(C#N)(CC#N)C[C@H]1C.
What is the InChIKey of trans-(3R,4R)-1-(cyanomethyl)-3,4-dimethylcyclopentane-1-carbonitrile?
The InChIKey is LITYSRRJCUQLBN-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H14N2/c1-8-5-10(7-12,3-4-11)6-9(8)2/h8-9H,3,5-6H2,1-2H3/t8-,9-/m1/s1.
What are the key properties of trans-(3R,4R)-1-(cyanomethyl)-3,4-dimethylcyclopentane-1-carbonitrile?
trans-(3R,4R)-1-(cyanomethyl)-3,4-dimethylcyclopentane-1-carbonitrile has a molecular weight of 162.24 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,4R)-1-(cyanomethyl)-3,4-dimethylcyclopentane-1-carbonitrile is sourced from PubChem (CID 12970149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).