methyl 4-chloro-5-cyano-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

C9H11ClN2O2 — CID 11820576

IUPACmethyl 4-chloro-5-cyano-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1CC(C#N)=C(Cl)C(C)C1
InChIInChI=1S/C9H11ClN2O2/c1-6-4-12(9(13)14-2)5-7(3-11)8(6)10/h6H,4-5H2,1-2H3
InChIKeyMEUFVGOERODNBV-UHFFFAOYSA-N
MW214.65 g/mol
LogP1.72
Rot. Bonds

About methyl 4-chloro-5-cyano-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

methyl 4-chloro-5-cyano-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 11820576) has the molecular formula C9H11ClN2O2 and a molecular weight of 214.65 g/mol. Its IUPAC name is methyl 4-chloro-5-cyano-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-5-cyano-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID11820576
Molecular FormulaC9H11ClN2O2
Molecular Weight214.65 g/mol
Exact Mass214.05
IUPAC Namemethyl 4-chloro-5-cyano-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1CC(C#N)=C(Cl)C(C)C1
InChIInChI=1S/C9H11ClN2O2/c1-6-4-12(9(13)14-2)5-7(3-11)8(6)10/h6H,4-5H2,1-2H3
InChIKeyMEUFVGOERODNBV-UHFFFAOYSA-N
XLogP1.72
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-5-cyano-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of methyl 4-chloro-5-cyano-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 11820576) is methyl 4-chloro-5-cyano-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for methyl 4-chloro-5-cyano-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl 4-chloro-5-cyano-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is COC(=O)N1CC(C#N)=C(Cl)C(C)C1.
What is the InChIKey of methyl 4-chloro-5-cyano-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is MEUFVGOERODNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2/c1-6-4-12(9(13)14-2)5-7(3-11)8(6)10/h6H,4-5H2,1-2H3.
What are the key properties of methyl 4-chloro-5-cyano-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
methyl 4-chloro-5-cyano-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 214.65 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-5-cyano-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 11820576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).