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

C9H12N2O2 — CID 121451620

IUPACcyanomethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1=CCN(C(=O)OCC#N)CC1
InChIInChI=1S/C9H12N2O2/c1-8-2-5-11(6-3-8)9(12)13-7-4-10/h2H,3,5-7H2,1H3
InChIKeyZYHYSUUPVAVSHQ-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.30
Rot. Bonds1

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

cyanomethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 121451620) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is cyanomethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namecyanomethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID121451620
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Namecyanomethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1=CCN(C(=O)OCC#N)CC1
InChIInChI=1S/C9H12N2O2/c1-8-2-5-11(6-3-8)9(12)13-7-4-10/h2H,3,5-7H2,1H3
InChIKeyZYHYSUUPVAVSHQ-UHFFFAOYSA-N
XLogP1.30
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.30
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?
The IUPAC name of cyanomethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 121451620) is cyanomethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for cyanomethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for cyanomethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is CC1=CCN(C(=O)OCC#N)CC1.
What is the InChIKey of cyanomethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ZYHYSUUPVAVSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-8-2-5-11(6-3-8)9(12)13-7-4-10/h2H,3,5-7H2,1H3.
What are the key properties of cyanomethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
cyanomethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 180.21 g/mol, XLogP of 1.30, 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 is sourced from PubChem (CID 121451620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).