methyl 6-cyano-3,4-dihydro-2H-pyridine-1-carboxylate

C8H10N2O2 — CID 15321815

IUPACmethyl 6-cyano-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1CCCC=C1C#N
InChIInChI=1S/C8H10N2O2/c1-12-8(11)10-5-3-2-4-7(10)6-9/h4H,2-3,5H2,1H3
InChIKeyUDJKRWUAGPIVAT-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.26
Rot. Bonds

About methyl 6-cyano-3,4-dihydro-2H-pyridine-1-carboxylate

methyl 6-cyano-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 15321815) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is methyl 6-cyano-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-cyano-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID15321815
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Namemethyl 6-cyano-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1CCCC=C1C#N
InChIInChI=1S/C8H10N2O2/c1-12-8(11)10-5-3-2-4-7(10)6-9/h4H,2-3,5H2,1H3
InChIKeyUDJKRWUAGPIVAT-UHFFFAOYSA-N
XLogP1.26
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-cyano-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of methyl 6-cyano-3,4-dihydro-2H-pyridine-1-carboxylate (CID 15321815) is methyl 6-cyano-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for methyl 6-cyano-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl 6-cyano-3,4-dihydro-2H-pyridine-1-carboxylate is COC(=O)N1CCCC=C1C#N.
What is the InChIKey of methyl 6-cyano-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is UDJKRWUAGPIVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-12-8(11)10-5-3-2-4-7(10)6-9/h4H,2-3,5H2,1H3.
What are the key properties of methyl 6-cyano-3,4-dihydro-2H-pyridine-1-carboxylate?
methyl 6-cyano-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 166.18 g/mol, XLogP of 1.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-cyano-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 15321815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).