methyl 5-cyano-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

C9H12N2O2 — CID 10375028

IUPACmethyl 5-cyano-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1CC(C#N)=CC(C)C1
InChIInChI=1S/C9H12N2O2/c1-7-3-8(4-10)6-11(5-7)9(12)13-2/h3,7H,5-6H2,1-2H3
InChIKeyDZSPRWKXPVNTPE-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.15
Rot. Bonds

About methyl 5-cyano-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

methyl 5-cyano-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 10375028) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is methyl 5-cyano-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID10375028
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Namemethyl 5-cyano-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1CC(C#N)=CC(C)C1
InChIInChI=1S/C9H12N2O2/c1-7-3-8(4-10)6-11(5-7)9(12)13-2/h3,7H,5-6H2,1-2H3
InChIKeyDZSPRWKXPVNTPE-UHFFFAOYSA-N
XLogP1.15
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of methyl 5-cyano-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 10375028) is methyl 5-cyano-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for methyl 5-cyano-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl 5-cyano-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is COC(=O)N1CC(C#N)=CC(C)C1.
What is the InChIKey of methyl 5-cyano-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is DZSPRWKXPVNTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-7-3-8(4-10)6-11(5-7)9(12)13-2/h3,7H,5-6H2,1-2H3.
What are the key properties of methyl 5-cyano-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
methyl 5-cyano-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 180.21 g/mol, XLogP of 1.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 10375028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).