1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carbonitrile

C12H16N2O — CID 115768863

IUPAC1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carbonitrile
SMILESCC1=CCN(C(=O)C2(C#N)CCC2)CC1
InChIInChI=1S/C12H16N2O/c1-10-3-7-14(8-4-10)11(15)12(9-13)5-2-6-12/h3H,2,4-8H2,1H3
InChIKeyCHIIJTBSKAAKDN-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.86
Rot. Bonds1

About 1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carbonitrile

1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carbonitrile (PubChem CID 115768863) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carbonitrile
PubChem CID115768863
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carbonitrile
SMILESCC1=CCN(C(=O)C2(C#N)CCC2)CC1
InChIInChI=1S/C12H16N2O/c1-10-3-7-14(8-4-10)11(15)12(9-13)5-2-6-12/h3H,2,4-8H2,1H3
InChIKeyCHIIJTBSKAAKDN-UHFFFAOYSA-N
XLogP1.86
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(4-propan-2-yl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile
CID 176830200
2-propyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pentanenitrile
CID 114489953
1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile
CID 115772198
3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile
CID 115772217
(3,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-[1-(fluoromethyl)cyclobutyl]methanone
CID 126795407
1-(5-fluoro-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carbonitrile
CID 132970380
1-(5-fluoro-3,6-dihydro-2H-pyridine-1-carbonyl)-2-methylcyclopropane-1-carbonitrile
CID 167975837
1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 58524959
3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile
CID 114393288
1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2,2-dimethylpropan-1-one
CID 115776461
1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 115776494
(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(3,3-dimethylcyclobutyl)methanone
CID 121450226

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carbonitrile (CID 115768863) is 1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carbonitrile is CC1=CCN(C(=O)C2(C#N)CCC2)CC1.
What is the InChIKey of 1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carbonitrile?
The InChIKey is CHIIJTBSKAAKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-10-3-7-14(8-4-10)11(15)12(9-13)5-2-6-12/h3H,2,4-8H2,1H3.
What are the key properties of 1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carbonitrile?
1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carbonitrile has a molecular weight of 204.27 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 115768863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).