3,3-dimethyl-1-pyridin-3-ylcyclobutane-1-carbonitrile

C12H14N2 — CID 80522315

IUPAC3,3-dimethyl-1-pyridin-3-ylcyclobutane-1-carbonitrile
SMILESCC1(C)CC(C#N)(c2cccnc2)C1
InChIInChI=1S/C12H14N2/c1-11(2)7-12(8-11,9-13)10-4-3-5-14-6-10/h3-6H,7-8H2,1-2H3
InChIKeyPVTMGOOUKXGRAE-UHFFFAOYSA-N
MW186.26 g/mol
LogP2.66
Rot. Bonds1

About 3,3-dimethyl-1-pyridin-3-ylcyclobutane-1-carbonitrile

3,3-dimethyl-1-pyridin-3-ylcyclobutane-1-carbonitrile (PubChem CID 80522315) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 3,3-dimethyl-1-pyridin-3-ylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-1-pyridin-3-ylcyclobutane-1-carbonitrile
PubChem CID80522315
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name3,3-dimethyl-1-pyridin-3-ylcyclobutane-1-carbonitrile
SMILESCC1(C)CC(C#N)(c2cccnc2)C1
InChIInChI=1S/C12H14N2/c1-11(2)7-12(8-11,9-13)10-4-3-5-14-6-10/h3-6H,7-8H2,1-2H3
InChIKeyPVTMGOOUKXGRAE-UHFFFAOYSA-N
XLogP2.66
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-pyridin-3-ylcyclobutane-1-carbonitrile?
The IUPAC name of 3,3-dimethyl-1-pyridin-3-ylcyclobutane-1-carbonitrile (CID 80522315) is 3,3-dimethyl-1-pyridin-3-ylcyclobutane-1-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-1-pyridin-3-ylcyclobutane-1-carbonitrile?
The canonical SMILES for 3,3-dimethyl-1-pyridin-3-ylcyclobutane-1-carbonitrile is CC1(C)CC(C#N)(c2cccnc2)C1.
What is the InChIKey of 3,3-dimethyl-1-pyridin-3-ylcyclobutane-1-carbonitrile?
The InChIKey is PVTMGOOUKXGRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2/c1-11(2)7-12(8-11,9-13)10-4-3-5-14-6-10/h3-6H,7-8H2,1-2H3.
What are the key properties of 3,3-dimethyl-1-pyridin-3-ylcyclobutane-1-carbonitrile?
3,3-dimethyl-1-pyridin-3-ylcyclobutane-1-carbonitrile has a molecular weight of 186.26 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-pyridin-3-ylcyclobutane-1-carbonitrile is sourced from PubChem (CID 80522315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).