3,4-dihydropyridin-6-ylmethyl 3-chloro-6-methylpyridine-2-carboxylate

C13H13ClN2O2 — CID 142574483

IUPAC3,4-dihydropyridin-6-ylmethyl 3-chloro-6-methylpyridine-2-carboxylate
SMILESCc1ccc(Cl)c(C(=O)OCC2=CCCC=N2)n1
InChIInChI=1S/C13H13ClN2O2/c1-9-5-6-11(14)12(16-9)13(17)18-8-10-4-2-3-7-15-10/h4-7H,2-3,8H2,1H3
InChIKeyWOPZUZMQEILVQL-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.95
Rot. Bonds3

About 3,4-dihydropyridin-6-ylmethyl 3-chloro-6-methylpyridine-2-carboxylate

3,4-dihydropyridin-6-ylmethyl 3-chloro-6-methylpyridine-2-carboxylate (PubChem CID 142574483) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 3,4-dihydropyridin-6-ylmethyl 3-chloro-6-methylpyridine-2-carboxylate.

Molecular Properties

Compound Name3,4-dihydropyridin-6-ylmethyl 3-chloro-6-methylpyridine-2-carboxylate
PubChem CID142574483
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name3,4-dihydropyridin-6-ylmethyl 3-chloro-6-methylpyridine-2-carboxylate
SMILESCc1ccc(Cl)c(C(=O)OCC2=CCCC=N2)n1
InChIInChI=1S/C13H13ClN2O2/c1-9-5-6-11(14)12(16-9)13(17)18-8-10-4-2-3-7-15-10/h4-7H,2-3,8H2,1H3
InChIKeyWOPZUZMQEILVQL-UHFFFAOYSA-N
XLogP2.95
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydropyridin-6-ylmethyl 3-chloro-6-methylpyridine-2-carboxylate?
The IUPAC name of 3,4-dihydropyridin-6-ylmethyl 3-chloro-6-methylpyridine-2-carboxylate (CID 142574483) is 3,4-dihydropyridin-6-ylmethyl 3-chloro-6-methylpyridine-2-carboxylate.
What is the SMILES notation for 3,4-dihydropyridin-6-ylmethyl 3-chloro-6-methylpyridine-2-carboxylate?
The canonical SMILES for 3,4-dihydropyridin-6-ylmethyl 3-chloro-6-methylpyridine-2-carboxylate is Cc1ccc(Cl)c(C(=O)OCC2=CCCC=N2)n1.
What is the InChIKey of 3,4-dihydropyridin-6-ylmethyl 3-chloro-6-methylpyridine-2-carboxylate?
The InChIKey is WOPZUZMQEILVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-9-5-6-11(14)12(16-9)13(17)18-8-10-4-2-3-7-15-10/h4-7H,2-3,8H2,1H3.
What are the key properties of 3,4-dihydropyridin-6-ylmethyl 3-chloro-6-methylpyridine-2-carboxylate?
3,4-dihydropyridin-6-ylmethyl 3-chloro-6-methylpyridine-2-carboxylate has a molecular weight of 264.71 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydropyridin-6-ylmethyl 3-chloro-6-methylpyridine-2-carboxylate is sourced from PubChem (CID 142574483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).