3-methyl-1-pyridin-4-ylcyclobutane-1-carbonitrile

C11H12N2 — CID 80524343

IUPAC3-methyl-1-pyridin-4-ylcyclobutane-1-carbonitrile
SMILESCC1CC(C#N)(c2ccncc2)C1
InChIInChI=1S/C11H12N2/c1-9-6-11(7-9,8-12)10-2-4-13-5-3-10/h2-5,9H,6-7H2,1H3
InChIKeyNXMHSVYHAZYGPJ-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.27
Rot. Bonds1

About 3-methyl-1-pyridin-4-ylcyclobutane-1-carbonitrile

3-methyl-1-pyridin-4-ylcyclobutane-1-carbonitrile (PubChem CID 80524343) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 3-methyl-1-pyridin-4-ylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-pyridin-4-ylcyclobutane-1-carbonitrile
PubChem CID80524343
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name3-methyl-1-pyridin-4-ylcyclobutane-1-carbonitrile
SMILESCC1CC(C#N)(c2ccncc2)C1
InChIInChI=1S/C11H12N2/c1-9-6-11(7-9,8-12)10-2-4-13-5-3-10/h2-5,9H,6-7H2,1H3
InChIKeyNXMHSVYHAZYGPJ-UHFFFAOYSA-N
XLogP2.27
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-pyridin-4-ylcyclobutane-1-carbonitrile?
The IUPAC name of 3-methyl-1-pyridin-4-ylcyclobutane-1-carbonitrile (CID 80524343) is 3-methyl-1-pyridin-4-ylcyclobutane-1-carbonitrile.
What is the SMILES notation for 3-methyl-1-pyridin-4-ylcyclobutane-1-carbonitrile?
The canonical SMILES for 3-methyl-1-pyridin-4-ylcyclobutane-1-carbonitrile is CC1CC(C#N)(c2ccncc2)C1.
What is the InChIKey of 3-methyl-1-pyridin-4-ylcyclobutane-1-carbonitrile?
The InChIKey is NXMHSVYHAZYGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2/c1-9-6-11(7-9,8-12)10-2-4-13-5-3-10/h2-5,9H,6-7H2,1H3.
What are the key properties of 3-methyl-1-pyridin-4-ylcyclobutane-1-carbonitrile?
3-methyl-1-pyridin-4-ylcyclobutane-1-carbonitrile has a molecular weight of 172.23 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-pyridin-4-ylcyclobutane-1-carbonitrile is sourced from PubChem (CID 80524343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).