2-hydroxypropanoate;6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrilium

C15H15N3O4 — CID 138394928

IUPAC2-hydroxypropanoate;6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrilium
SMILESCC(O)C(=O)[O-].Cc1[nH]c(=O)c(C#[NH+])cc1-c1ccncc1
InChIInChI=1S/C12H9N3O.C3H6O3/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8;1-2(4)3(5)6/h2-6H,1H3,(H,15,16);2,4H,1H3,(H,5,6)
InChIKeyVWUPWEAFIOQCGF-UHFFFAOYSA-N
MW301.30 g/mol
LogP-2.02
Rot. Bonds2

About 2-hydroxypropanoate;6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrilium

2-hydroxypropanoate;6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrilium (PubChem CID 138394928) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is 2-hydroxypropanoate;6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrilium.

Molecular Properties

Compound Name2-hydroxypropanoate;6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrilium
PubChem CID138394928
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name2-hydroxypropanoate;6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrilium
SMILESCC(O)C(=O)[O-].Cc1[nH]c(=O)c(C#[NH+])cc1-c1ccncc1
InChIInChI=1S/C12H9N3O.C3H6O3/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8;1-2(4)3(5)6/h2-6H,1H3,(H,15,16);2,4H,1H3,(H,5,6)
InChIKeyVWUPWEAFIOQCGF-UHFFFAOYSA-N
XLogP-2.02
TPSA129.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 5-2.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 3035194
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CID 172293
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CID 9794736
CID 9794736
CID 10082379
CID 10082379
CID 133351
CID 133351
CID 12789009
CID 12789009
CID 12873360
CID 12873360
CID 2747087
CID 2747087
CID 49796393
CID 49796393
CID 137321290
CID 137321290
CID 91662949
CID 91662949

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropanoate;6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrilium?
The IUPAC name of 2-hydroxypropanoate;6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrilium (CID 138394928) is 2-hydroxypropanoate;6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrilium.
What is the SMILES notation for 2-hydroxypropanoate;6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrilium?
The canonical SMILES for 2-hydroxypropanoate;6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrilium is CC(O)C(=O)[O-].Cc1[nH]c(=O)c(C#[NH+])cc1-c1ccncc1.
What is the InChIKey of 2-hydroxypropanoate;6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrilium?
The InChIKey is VWUPWEAFIOQCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O.C3H6O3/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8;1-2(4)3(5)6/h2-6H,1H3,(H,15,16);2,4H,1H3,(H,5,6).
What are the key properties of 2-hydroxypropanoate;6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrilium?
2-hydroxypropanoate;6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrilium has a molecular weight of 301.30 g/mol, XLogP of -2.02, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropanoate;6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrilium is sourced from PubChem (CID 138394928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).