methyl 5-cyano-6-(dimethylamino)-2-methylpyridin-1-ium-3-carboxylate

C11H14N3O2+ — CID 6986486

IUPACmethyl 5-cyano-6-(dimethylamino)-2-methylpyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1cc(C#N)c(N(C)C)[nH+]c1C
InChIInChI=1S/C11H13N3O2/c1-7-9(11(15)16-4)5-8(6-12)10(13-7)14(2)3/h5H,1-4H3/p+1
InChIKeyIMXUPQIJCWYODM-UHFFFAOYSA-O
MW220.25 g/mol
LogP0.53
Rot. Bonds2

About methyl 5-cyano-6-(dimethylamino)-2-methylpyridin-1-ium-3-carboxylate

methyl 5-cyano-6-(dimethylamino)-2-methylpyridin-1-ium-3-carboxylate (PubChem CID 6986486) has the molecular formula C11H14N3O2+ and a molecular weight of 220.25 g/mol. Its IUPAC name is methyl 5-cyano-6-(dimethylamino)-2-methylpyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-6-(dimethylamino)-2-methylpyridin-1-ium-3-carboxylate
PubChem CID6986486
Molecular FormulaC11H14N3O2+
Molecular Weight220.25 g/mol
Exact Mass220.11
IUPAC Namemethyl 5-cyano-6-(dimethylamino)-2-methylpyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1cc(C#N)c(N(C)C)[nH+]c1C
InChIInChI=1S/C11H13N3O2/c1-7-9(11(15)16-4)5-8(6-12)10(13-7)14(2)3/h5H,1-4H3/p+1
InChIKeyIMXUPQIJCWYODM-UHFFFAOYSA-O
XLogP0.53
TPSA67.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-cyano-2-methyl-6-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carboxylate
CID 7035292
methyl 2-cyano-4-(dimethylamino)benzoate
CID 66909106
methyl 5-cyano-4-hydroxy-2-methylbenzoate
CID 130779459
methyl 3-cyano-5-hydroxy-2-sulfanylbenzoate
CID 130838370
methyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134649599
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
methyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate
CID 134646953
methyl 4-bromo-5-cyano-2-hydroxybenzoate
CID 121227807
methyl 3-cyano-2-iodo-5-methylbenzoate
CID 131212805
methyl 5-cyano-2-hydroxy-4-sulfanylbenzoate
CID 130822693
methyl 3,5-dicyano-2-methyl-4-propan-2-ylbenzoate
CID 175395313
methyl 2,5-dichloro-4-cyanobenzoate
CID 131028079

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-6-(dimethylamino)-2-methylpyridin-1-ium-3-carboxylate?
The IUPAC name of methyl 5-cyano-6-(dimethylamino)-2-methylpyridin-1-ium-3-carboxylate (CID 6986486) is methyl 5-cyano-6-(dimethylamino)-2-methylpyridin-1-ium-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-6-(dimethylamino)-2-methylpyridin-1-ium-3-carboxylate?
The canonical SMILES for methyl 5-cyano-6-(dimethylamino)-2-methylpyridin-1-ium-3-carboxylate is COC(=O)c1cc(C#N)c(N(C)C)[nH+]c1C.
What is the InChIKey of methyl 5-cyano-6-(dimethylamino)-2-methylpyridin-1-ium-3-carboxylate?
The InChIKey is IMXUPQIJCWYODM-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H13N3O2/c1-7-9(11(15)16-4)5-8(6-12)10(13-7)14(2)3/h5H,1-4H3/p+1.
What are the key properties of methyl 5-cyano-6-(dimethylamino)-2-methylpyridin-1-ium-3-carboxylate?
methyl 5-cyano-6-(dimethylamino)-2-methylpyridin-1-ium-3-carboxylate has a molecular weight of 220.25 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-6-(dimethylamino)-2-methylpyridin-1-ium-3-carboxylate is sourced from PubChem (CID 6986486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).