methyl 1-ethenyl-2-propan-2-ylidenepyridine-4-carboxylate

C12H15NO2 — CID 167170113

IUPACmethyl 1-ethenyl-2-propan-2-ylidenepyridine-4-carboxylate
SMILESC=CN1C=CC(C(=O)OC)=CC1=C(C)C
InChIInChI=1S/C12H15NO2/c1-5-13-7-6-10(12(14)15-4)8-11(13)9(2)3/h5-8H,1H2,2-4H3
InChIKeyFKUMTCSPPXGHGZ-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.35
Rot. Bonds2

About methyl 1-ethenyl-2-propan-2-ylidenepyridine-4-carboxylate

methyl 1-ethenyl-2-propan-2-ylidenepyridine-4-carboxylate (PubChem CID 167170113) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is methyl 1-ethenyl-2-propan-2-ylidenepyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethenyl-2-propan-2-ylidenepyridine-4-carboxylate
PubChem CID167170113
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namemethyl 1-ethenyl-2-propan-2-ylidenepyridine-4-carboxylate
SMILESC=CN1C=CC(C(=O)OC)=CC1=C(C)C
InChIInChI=1S/C12H15NO2/c1-5-13-7-6-10(12(14)15-4)8-11(13)9(2)3/h5-8H,1H2,2-4H3
InChIKeyFKUMTCSPPXGHGZ-UHFFFAOYSA-N
XLogP2.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-ethenyl-2-propan-2-ylidenepyridine-4-carboxylate?
The IUPAC name of methyl 1-ethenyl-2-propan-2-ylidenepyridine-4-carboxylate (CID 167170113) is methyl 1-ethenyl-2-propan-2-ylidenepyridine-4-carboxylate.
What is the SMILES notation for methyl 1-ethenyl-2-propan-2-ylidenepyridine-4-carboxylate?
The canonical SMILES for methyl 1-ethenyl-2-propan-2-ylidenepyridine-4-carboxylate is C=CN1C=CC(C(=O)OC)=CC1=C(C)C.
What is the InChIKey of methyl 1-ethenyl-2-propan-2-ylidenepyridine-4-carboxylate?
The InChIKey is FKUMTCSPPXGHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-5-13-7-6-10(12(14)15-4)8-11(13)9(2)3/h5-8H,1H2,2-4H3.
What are the key properties of methyl 1-ethenyl-2-propan-2-ylidenepyridine-4-carboxylate?
methyl 1-ethenyl-2-propan-2-ylidenepyridine-4-carboxylate has a molecular weight of 205.26 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethenyl-2-propan-2-ylidenepyridine-4-carboxylate is sourced from PubChem (CID 167170113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).