ethyl 4-methyl-1,2-dihydropyridine-2-carboxylate

C9H13NO2 — CID 18707191

IUPACethyl 4-methyl-1,2-dihydropyridine-2-carboxylate
SMILESCCOC(=O)C1C=C(C)C=CN1
InChIInChI=1S/C9H13NO2/c1-3-12-9(11)8-6-7(2)4-5-10-8/h4-6,8,10H,3H2,1-2H3
InChIKeyLTXSKHBTNUAPQG-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.98
Rot. Bonds2

About ethyl 4-methyl-1,2-dihydropyridine-2-carboxylate

ethyl 4-methyl-1,2-dihydropyridine-2-carboxylate (PubChem CID 18707191) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is ethyl 4-methyl-1,2-dihydropyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-1,2-dihydropyridine-2-carboxylate
PubChem CID18707191
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Nameethyl 4-methyl-1,2-dihydropyridine-2-carboxylate
SMILESCCOC(=O)C1C=C(C)C=CN1
InChIInChI=1S/C9H13NO2/c1-3-12-9(11)8-6-7(2)4-5-10-8/h4-6,8,10H,3H2,1-2H3
InChIKeyLTXSKHBTNUAPQG-UHFFFAOYSA-N
XLogP0.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-chloro-1,2-dihydropyridine-4-carboxylate
CID 142832625
ethyl 3-hydroxy-1,2-dihydropyridine-2-carboxylate
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CID 14936132
diethyl (2S,3R,5S,6S)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate
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ethyl 3,4-difluorobicyclo[4.1.0]hepta-2,4-diene-7-carboxylate
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ethyl 3,5-dihydroxy-4-oxocyclohexa-2,5-diene-1-carboxylate
CID 142171281
ethyl 2-cyano-4-methyl-2H-pyridine-1-carboxylate
CID 13397705
ethyl (1R)-2-oxocyclohex-3-ene-1-carboxylate
CID 134856361
tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
CID 12580813
ethyl 4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate
CID 54763129
ethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
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ethyl 4-methyl-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 163462640

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-1,2-dihydropyridine-2-carboxylate?
The IUPAC name of ethyl 4-methyl-1,2-dihydropyridine-2-carboxylate (CID 18707191) is ethyl 4-methyl-1,2-dihydropyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-methyl-1,2-dihydropyridine-2-carboxylate?
The canonical SMILES for ethyl 4-methyl-1,2-dihydropyridine-2-carboxylate is CCOC(=O)C1C=C(C)C=CN1.
What is the InChIKey of ethyl 4-methyl-1,2-dihydropyridine-2-carboxylate?
The InChIKey is LTXSKHBTNUAPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-12-9(11)8-6-7(2)4-5-10-8/h4-6,8,10H,3H2,1-2H3.
What are the key properties of ethyl 4-methyl-1,2-dihydropyridine-2-carboxylate?
ethyl 4-methyl-1,2-dihydropyridine-2-carboxylate has a molecular weight of 167.21 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-1,2-dihydropyridine-2-carboxylate is sourced from PubChem (CID 18707191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).