1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cycloheptane-1-carbonitrile

C15H22N2O — CID 114172327

IUPAC1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cycloheptane-1-carbonitrile
SMILESCC1=CCCN(C(=O)C2(C#N)CCCCCC2)C1
InChIInChI=1S/C15H22N2O/c1-13-7-6-10-17(11-13)14(18)15(12-16)8-4-2-3-5-9-15/h7H,2-6,8-11H2,1H3
InChIKeyYKYGUQLWMHXNNZ-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.03
Rot. Bonds1

About 1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cycloheptane-1-carbonitrile

1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cycloheptane-1-carbonitrile (PubChem CID 114172327) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cycloheptane-1-carbonitrile
PubChem CID114172327
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cycloheptane-1-carbonitrile
SMILESCC1=CCCN(C(=O)C2(C#N)CCCCCC2)C1
InChIInChI=1S/C15H22N2O/c1-13-7-6-10-17(11-13)14(18)15(12-16)8-4-2-3-5-9-15/h7H,2-6,8-11H2,1H3
InChIKeyYKYGUQLWMHXNNZ-UHFFFAOYSA-N
XLogP3.03
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.03
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-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cycloheptane-1-carbonitrile
CID 114489951
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]cyclohexane-1-carbonitrile
CID 115772155
(1R)-1-cyano-2-(cyclohexen-1-yl)-N-methyl-N-propan-2-ylcycloprop-2-ene-1-carboxamide
CID 71243271
4-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile
CID 121450249
4-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-oxobutanenitrile
CID 121450275
4-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile
CID 121451666
1-[2-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]cyclohexane-1-carbonitrile
CID 175807715
1-cyano-N-ethyl-N-(2-methylprop-2-enyl)cyclohexane-1-carboxamide
CID 61461623
1-cyano-N,N-bis(prop-2-enyl)cycloheptane-1-carboxamide
CID 61829800
1-cyano-N-ethyl-N-(2-methylprop-2-enyl)cycloheptane-1-carboxamide
CID 61829992
1-cyano-N-[2-(cyclohexen-1-yl)ethyl]cycloheptane-1-carboxamide
CID 61843154

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cycloheptane-1-carbonitrile?
The IUPAC name of 1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cycloheptane-1-carbonitrile (CID 114172327) is 1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cycloheptane-1-carbonitrile?
The canonical SMILES for 1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cycloheptane-1-carbonitrile is CC1=CCCN(C(=O)C2(C#N)CCCCCC2)C1.
What is the InChIKey of 1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cycloheptane-1-carbonitrile?
The InChIKey is YKYGUQLWMHXNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-13-7-6-10-17(11-13)14(18)15(12-16)8-4-2-3-5-9-15/h7H,2-6,8-11H2,1H3.
What are the key properties of 1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cycloheptane-1-carbonitrile?
1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cycloheptane-1-carbonitrile has a molecular weight of 246.35 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cycloheptane-1-carbonitrile is sourced from PubChem (CID 114172327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).