cyanomethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane

C11H18N2O2 — CID 145147966

IUPACcyanomethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
SMILESCC.CC1=CCN(C(=O)OCC#N)CC1
InChIInChI=1S/C9H12N2O2.C2H6/c1-8-2-5-11(6-3-8)9(12)13-7-4-10;1-2/h2H,3,5-7H2,1H3;1-2H3
InChIKeyWNTKHRMSPBWOFQ-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.32
Rot. Bonds1

About cyanomethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane

cyanomethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane (PubChem CID 145147966) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is cyanomethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane.

Molecular Properties

Compound Namecyanomethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
PubChem CID145147966
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Namecyanomethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
SMILESCC.CC1=CCN(C(=O)OCC#N)CC1
InChIInChI=1S/C9H12N2O2.C2H6/c1-8-2-5-11(6-3-8)9(12)13-7-4-10;1-2/h2H,3,5-7H2,1H3;1-2H3
InChIKeyWNTKHRMSPBWOFQ-UHFFFAOYSA-N
XLogP2.32
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane?
The IUPAC name of cyanomethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane (CID 145147966) is cyanomethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane.
What is the SMILES notation for cyanomethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane?
The canonical SMILES for cyanomethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane is CC.CC1=CCN(C(=O)OCC#N)CC1.
What is the InChIKey of cyanomethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane?
The InChIKey is WNTKHRMSPBWOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2.C2H6/c1-8-2-5-11(6-3-8)9(12)13-7-4-10;1-2/h2H,3,5-7H2,1H3;1-2H3.
What are the key properties of cyanomethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane?
cyanomethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane has a molecular weight of 210.28 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane is sourced from PubChem (CID 145147966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).