trans-(1R,2S)-2-[2-(2,2-dimethylcyclopropyl)ethyl]-2-methylcyclopropane-1-carbonitrile

C12H19N — CID 59015212

IUPACtrans-(1R,2S)-2-[2-(2,2-dimethylcyclopropyl)ethyl]-2-methylcyclopropane-1-carbonitrile
SMILESCC1(C)CC1CC[C@@]1(C)C[C@H]1C#N
InChIInChI=1S/C12H19N/c1-11(2)6-9(11)4-5-12(3)7-10(12)8-13/h9-10H,4-7H2,1-3H3/t9?,10-,12-/m0/s1
InChIKeyCSUDPNFGBXTWQB-CIZBPJNJSA-N
MW177.29 g/mol
LogP3.36
Rot. Bonds3

About trans-(1R,2S)-2-[2-(2,2-dimethylcyclopropyl)ethyl]-2-methylcyclopropane-1-carbonitrile

trans-(1R,2S)-2-[2-(2,2-dimethylcyclopropyl)ethyl]-2-methylcyclopropane-1-carbonitrile (PubChem CID 59015212) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is trans-(1R,2S)-2-[2-(2,2-dimethylcyclopropyl)ethyl]-2-methylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(1R,2S)-2-[2-(2,2-dimethylcyclopropyl)ethyl]-2-methylcyclopropane-1-carbonitrile
PubChem CID59015212
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Nametrans-(1R,2S)-2-[2-(2,2-dimethylcyclopropyl)ethyl]-2-methylcyclopropane-1-carbonitrile
SMILESCC1(C)CC1CC[C@@]1(C)C[C@H]1C#N
InChIInChI=1S/C12H19N/c1-11(2)6-9(11)4-5-12(3)7-10(12)8-13/h9-10H,4-7H2,1-3H3/t9?,10-,12-/m0/s1
InChIKeyCSUDPNFGBXTWQB-CIZBPJNJSA-N
XLogP3.36
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-[2-(2,2-dimethylcyclopropyl)ethyl]-2-methylcyclopropane-1-carbonitrile?
The IUPAC name of trans-(1R,2S)-2-[2-(2,2-dimethylcyclopropyl)ethyl]-2-methylcyclopropane-1-carbonitrile (CID 59015212) is trans-(1R,2S)-2-[2-(2,2-dimethylcyclopropyl)ethyl]-2-methylcyclopropane-1-carbonitrile.
What is the SMILES notation for trans-(1R,2S)-2-[2-(2,2-dimethylcyclopropyl)ethyl]-2-methylcyclopropane-1-carbonitrile?
The canonical SMILES for trans-(1R,2S)-2-[2-(2,2-dimethylcyclopropyl)ethyl]-2-methylcyclopropane-1-carbonitrile is CC1(C)CC1CC[C@@]1(C)C[C@H]1C#N.
What is the InChIKey of trans-(1R,2S)-2-[2-(2,2-dimethylcyclopropyl)ethyl]-2-methylcyclopropane-1-carbonitrile?
The InChIKey is CSUDPNFGBXTWQB-CIZBPJNJSA-N. The full InChI is InChI=1S/C12H19N/c1-11(2)6-9(11)4-5-12(3)7-10(12)8-13/h9-10H,4-7H2,1-3H3/t9?,10-,12-/m0/s1.
What are the key properties of trans-(1R,2S)-2-[2-(2,2-dimethylcyclopropyl)ethyl]-2-methylcyclopropane-1-carbonitrile?
trans-(1R,2S)-2-[2-(2,2-dimethylcyclopropyl)ethyl]-2-methylcyclopropane-1-carbonitrile has a molecular weight of 177.29 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-[2-(2,2-dimethylcyclopropyl)ethyl]-2-methylcyclopropane-1-carbonitrile is sourced from PubChem (CID 59015212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).