(5-cyano-2-pyridinyl)methyl 4-oxopentanoate

C12H12N2O3 — CID 166180049

IUPAC(5-cyano-2-pyridinyl)methyl 4-oxopentanoate
SMILESCC(=O)CCC(=O)OCc1ccc(C#N)cn1
InChIInChI=1S/C12H12N2O3/c1-9(15)2-5-12(16)17-8-11-4-3-10(6-13)7-14-11/h3-4,7H,2,5,8H2,1H3
InChIKeyMHDQMPQYIQZKAB-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.37
Rot. Bonds5

About (5-cyano-2-pyridinyl)methyl 4-oxopentanoate

(5-cyano-2-pyridinyl)methyl 4-oxopentanoate (PubChem CID 166180049) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is (5-cyano-2-pyridinyl)methyl 4-oxopentanoate.

Molecular Properties

Compound Name(5-cyano-2-pyridinyl)methyl 4-oxopentanoate
PubChem CID166180049
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name(5-cyano-2-pyridinyl)methyl 4-oxopentanoate
SMILESCC(=O)CCC(=O)OCc1ccc(C#N)cn1
InChIInChI=1S/C12H12N2O3/c1-9(15)2-5-12(16)17-8-11-4-3-10(6-13)7-14-11/h3-4,7H,2,5,8H2,1H3
InChIKeyMHDQMPQYIQZKAB-UHFFFAOYSA-N
XLogP1.37
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(aminooxymethyl)pyridine-3-carbonitrile
CID 59479137
6-(propan-2-yloxymethyl)pyridine-3-carbonitrile
CID 58495606
ethane;4-(3-oxobutoxy)benzonitrile
CID 91075303
6-(chloromethyl)pyridine-3-carbonitrile
CID 14980535
ethyl 3-[(5-cyanopyridine-2-carbonyl)-methylamino]propanoate
CID 63717533
(4-cyanophenyl)methyl 3-quinolin-2-ylpropanoate
CID 46811628
5-cyano-N-(2-methylpropoxy)pyridine-2-carboxamide
CID 103829397
benzyl 3-[(5-cyano-2-pyridinyl)amino]butanoate
CID 133413172
(5-chloro-2-pyridinyl)methyl acetate
CID 14517150
6-[2-(dimethylamino)ethyl]pyridine-3-carbonitrile
CID 82411113
methyl (2S)-4-(5-cyano-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134373211
1-[[4-[(5-cyano-2-pyridinyl)methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930892

Frequently Asked Questions

What is the IUPAC name of (5-cyano-2-pyridinyl)methyl 4-oxopentanoate?
The IUPAC name of (5-cyano-2-pyridinyl)methyl 4-oxopentanoate (CID 166180049) is (5-cyano-2-pyridinyl)methyl 4-oxopentanoate.
What is the SMILES notation for (5-cyano-2-pyridinyl)methyl 4-oxopentanoate?
The canonical SMILES for (5-cyano-2-pyridinyl)methyl 4-oxopentanoate is CC(=O)CCC(=O)OCc1ccc(C#N)cn1.
What is the InChIKey of (5-cyano-2-pyridinyl)methyl 4-oxopentanoate?
The InChIKey is MHDQMPQYIQZKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-9(15)2-5-12(16)17-8-11-4-3-10(6-13)7-14-11/h3-4,7H,2,5,8H2,1H3.
What are the key properties of (5-cyano-2-pyridinyl)methyl 4-oxopentanoate?
(5-cyano-2-pyridinyl)methyl 4-oxopentanoate has a molecular weight of 232.24 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-2-pyridinyl)methyl 4-oxopentanoate is sourced from PubChem (CID 166180049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).