methyl 5-propa-1,2-dienylpyridine-3-carboxylate

C10H9NO2 — CID 134856022

IUPACmethyl 5-propa-1,2-dienylpyridine-3-carboxylate
SMILESC=C=Cc1cncc(C(=O)OC)c1
InChIInChI=1S/C10H9NO2/c1-3-4-8-5-9(7-11-6-8)10(12)13-2/h4-7H,1H2,2H3
InChIKeyWGHXDLXUXYORNK-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.67
Rot. Bonds2

About methyl 5-propa-1,2-dienylpyridine-3-carboxylate

methyl 5-propa-1,2-dienylpyridine-3-carboxylate (PubChem CID 134856022) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is methyl 5-propa-1,2-dienylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-propa-1,2-dienylpyridine-3-carboxylate
PubChem CID134856022
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Namemethyl 5-propa-1,2-dienylpyridine-3-carboxylate
SMILESC=C=Cc1cncc(C(=O)OC)c1
InChIInChI=1S/C10H9NO2/c1-3-4-8-5-9(7-11-6-8)10(12)13-2/h4-7H,1H2,2H3
InChIKeyWGHXDLXUXYORNK-UHFFFAOYSA-N
XLogP1.67
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl pyridine-3,5-dicarboxylate;hydrochloride
CID 67354449
methyl 5-(3-aminoprop-1-enyl)pyridine-3-carboxylate
CID 169463930
methyl 5-(4-aminobut-1-enyl)pyridine-3-carboxylate
CID 170487339
methyl 5-ethylpyridine-3-carboxylate
CID 5323747
dimethyl 5-formylbenzene-1,3-dicarboxylate
CID 15183982
methyl 5-methylsulfonylpyridine-3-carboxylate
CID 23436925
methyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]pyridine-3-carboxylate
CID 135258489
methyl 5-methylsulfinylpyridine-3-carboxylate
CID 142057010
methyl 5-(2-hydroxypropan-2-yl)pyridine-3-carboxylate
CID 66684512
methyl 5-[(E)-2-[3-amino-4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate
CID 155670841
methyl 5-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-3-carboxylate
CID 87562558
methyl 5-(2-hydroxyethyl)pyridine-3-carboxylate
CID 55266237

Frequently Asked Questions

What is the IUPAC name of methyl 5-propa-1,2-dienylpyridine-3-carboxylate?
The IUPAC name of methyl 5-propa-1,2-dienylpyridine-3-carboxylate (CID 134856022) is methyl 5-propa-1,2-dienylpyridine-3-carboxylate.
What is the SMILES notation for methyl 5-propa-1,2-dienylpyridine-3-carboxylate?
The canonical SMILES for methyl 5-propa-1,2-dienylpyridine-3-carboxylate is C=C=Cc1cncc(C(=O)OC)c1.
What is the InChIKey of methyl 5-propa-1,2-dienylpyridine-3-carboxylate?
The InChIKey is WGHXDLXUXYORNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-3-4-8-5-9(7-11-6-8)10(12)13-2/h4-7H,1H2,2H3.
What are the key properties of methyl 5-propa-1,2-dienylpyridine-3-carboxylate?
methyl 5-propa-1,2-dienylpyridine-3-carboxylate has a molecular weight of 175.19 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-propa-1,2-dienylpyridine-3-carboxylate is sourced from PubChem (CID 134856022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).