methyl 1-(pyridin-3-ylmethyl)-2H-pyridine-5-carboxylate

C13H14N2O2 — CID 141118704

IUPACmethyl 1-(pyridin-3-ylmethyl)-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=CN(Cc2cccnc2)CC=C1
InChIInChI=1S/C13H14N2O2/c1-17-13(16)12-5-3-7-15(10-12)9-11-4-2-6-14-8-11/h2-6,8,10H,7,9H2,1H3
InChIKeyNZXRCORJPQMCJK-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.51
Rot. Bonds3

About methyl 1-(pyridin-3-ylmethyl)-2H-pyridine-5-carboxylate

methyl 1-(pyridin-3-ylmethyl)-2H-pyridine-5-carboxylate (PubChem CID 141118704) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is methyl 1-(pyridin-3-ylmethyl)-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(pyridin-3-ylmethyl)-2H-pyridine-5-carboxylate
PubChem CID141118704
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Namemethyl 1-(pyridin-3-ylmethyl)-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=CN(Cc2cccnc2)CC=C1
InChIInChI=1S/C13H14N2O2/c1-17-13(16)12-5-3-7-15(10-12)9-11-4-2-6-14-8-11/h2-6,8,10H,7,9H2,1H3
InChIKeyNZXRCORJPQMCJK-UHFFFAOYSA-N
XLogP1.51
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]sulfonylbenzoate
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methyl 1-(pyridin-3-ylmethyl)indazole-6-carboxylate
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methyl 5-(2-pyridin-3-ylethyl)pyrimidine-2-carboxylate
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methyl (3S)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 142605380
methyl (3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 42579837
N-(1-methoxypropan-2-yl)-1-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 4614545
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CID 11816043
2-methoxy-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
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CID 11309537

Frequently Asked Questions

What is the IUPAC name of methyl 1-(pyridin-3-ylmethyl)-2H-pyridine-5-carboxylate?
The IUPAC name of methyl 1-(pyridin-3-ylmethyl)-2H-pyridine-5-carboxylate (CID 141118704) is methyl 1-(pyridin-3-ylmethyl)-2H-pyridine-5-carboxylate.
What is the SMILES notation for methyl 1-(pyridin-3-ylmethyl)-2H-pyridine-5-carboxylate?
The canonical SMILES for methyl 1-(pyridin-3-ylmethyl)-2H-pyridine-5-carboxylate is COC(=O)C1=CN(Cc2cccnc2)CC=C1.
What is the InChIKey of methyl 1-(pyridin-3-ylmethyl)-2H-pyridine-5-carboxylate?
The InChIKey is NZXRCORJPQMCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-17-13(16)12-5-3-7-15(10-12)9-11-4-2-6-14-8-11/h2-6,8,10H,7,9H2,1H3.
What are the key properties of methyl 1-(pyridin-3-ylmethyl)-2H-pyridine-5-carboxylate?
methyl 1-(pyridin-3-ylmethyl)-2H-pyridine-5-carboxylate has a molecular weight of 230.27 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(pyridin-3-ylmethyl)-2H-pyridine-5-carboxylate is sourced from PubChem (CID 141118704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).