methyl 2-ethyl-2,3-dihydropyridine-4-carboxylate

C9H13NO2 — CID 163878490

IUPACmethyl 2-ethyl-2,3-dihydropyridine-4-carboxylate
SMILESCCC1CC(C(=O)OC)=CC=N1
InChIInChI=1S/C9H13NO2/c1-3-8-6-7(4-5-10-8)9(11)12-2/h4-5,8H,3,6H2,1-2H3
InChIKeyPQZZTMJHBYZHAD-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.34
Rot. Bonds2

About methyl 2-ethyl-2,3-dihydropyridine-4-carboxylate

methyl 2-ethyl-2,3-dihydropyridine-4-carboxylate (PubChem CID 163878490) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is methyl 2-ethyl-2,3-dihydropyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-2,3-dihydropyridine-4-carboxylate
PubChem CID163878490
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Namemethyl 2-ethyl-2,3-dihydropyridine-4-carboxylate
SMILESCCC1CC(C(=O)OC)=CC=N1
InChIInChI=1S/C9H13NO2/c1-3-8-6-7(4-5-10-8)9(11)12-2/h4-5,8H,3,6H2,1-2H3
InChIKeyPQZZTMJHBYZHAD-UHFFFAOYSA-N
XLogP1.34
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-2,3-dihydropyridine-4-carboxylate?
The IUPAC name of methyl 2-ethyl-2,3-dihydropyridine-4-carboxylate (CID 163878490) is methyl 2-ethyl-2,3-dihydropyridine-4-carboxylate.
What is the SMILES notation for methyl 2-ethyl-2,3-dihydropyridine-4-carboxylate?
The canonical SMILES for methyl 2-ethyl-2,3-dihydropyridine-4-carboxylate is CCC1CC(C(=O)OC)=CC=N1.
What is the InChIKey of methyl 2-ethyl-2,3-dihydropyridine-4-carboxylate?
The InChIKey is PQZZTMJHBYZHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-8-6-7(4-5-10-8)9(11)12-2/h4-5,8H,3,6H2,1-2H3.
What are the key properties of methyl 2-ethyl-2,3-dihydropyridine-4-carboxylate?
methyl 2-ethyl-2,3-dihydropyridine-4-carboxylate has a molecular weight of 167.21 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-2,3-dihydropyridine-4-carboxylate is sourced from PubChem (CID 163878490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).