methyl 3-(4-cyano-2-methoxy-3-pyridinyl)propanoate

C11H12N2O3 — CID 11850564

IUPACmethyl 3-(4-cyano-2-methoxy-3-pyridinyl)propanoate
SMILESCOC(=O)CCc1c(C#N)ccnc1OC
InChIInChI=1S/C11H12N2O3/c1-15-10(14)4-3-9-8(7-12)5-6-13-11(9)16-2/h5-6H,3-4H2,1-2H3
InChIKeyQHCRMXGSMHCZEV-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.07
Rot. Bonds4

About methyl 3-(4-cyano-2-methoxy-3-pyridinyl)propanoate

methyl 3-(4-cyano-2-methoxy-3-pyridinyl)propanoate (PubChem CID 11850564) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is methyl 3-(4-cyano-2-methoxy-3-pyridinyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-cyano-2-methoxy-3-pyridinyl)propanoate
PubChem CID11850564
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Namemethyl 3-(4-cyano-2-methoxy-3-pyridinyl)propanoate
SMILESCOC(=O)CCc1c(C#N)ccnc1OC
InChIInChI=1S/C11H12N2O3/c1-15-10(14)4-3-9-8(7-12)5-6-13-11(9)16-2/h5-6H,3-4H2,1-2H3
InChIKeyQHCRMXGSMHCZEV-UHFFFAOYSA-N
XLogP1.07
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-cyano-2-methoxy-3-pyridinyl)propanoate?
The IUPAC name of methyl 3-(4-cyano-2-methoxy-3-pyridinyl)propanoate (CID 11850564) is methyl 3-(4-cyano-2-methoxy-3-pyridinyl)propanoate.
What is the SMILES notation for methyl 3-(4-cyano-2-methoxy-3-pyridinyl)propanoate?
The canonical SMILES for methyl 3-(4-cyano-2-methoxy-3-pyridinyl)propanoate is COC(=O)CCc1c(C#N)ccnc1OC.
What is the InChIKey of methyl 3-(4-cyano-2-methoxy-3-pyridinyl)propanoate?
The InChIKey is QHCRMXGSMHCZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-15-10(14)4-3-9-8(7-12)5-6-13-11(9)16-2/h5-6H,3-4H2,1-2H3.
What are the key properties of methyl 3-(4-cyano-2-methoxy-3-pyridinyl)propanoate?
methyl 3-(4-cyano-2-methoxy-3-pyridinyl)propanoate has a molecular weight of 220.23 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-cyano-2-methoxy-3-pyridinyl)propanoate is sourced from PubChem (CID 11850564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).