2,2-dimethylpropanoyl 2-cyanopyridine-4-carboxylate

C12H12N2O3 — CID 163217228

IUPAC2,2-dimethylpropanoyl 2-cyanopyridine-4-carboxylate
SMILESCC(C)(C)C(=O)OC(=O)c1ccnc(C#N)c1
InChIInChI=1S/C12H12N2O3/c1-12(2,3)11(16)17-10(15)8-4-5-14-9(6-8)7-13/h4-6H,1-3H3
InChIKeyQWIDEQPMVHRHLY-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.68
Rot. Bonds1

About 2,2-dimethylpropanoyl 2-cyanopyridine-4-carboxylate

2,2-dimethylpropanoyl 2-cyanopyridine-4-carboxylate (PubChem CID 163217228) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2,2-dimethylpropanoyl 2-cyanopyridine-4-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyl 2-cyanopyridine-4-carboxylate
PubChem CID163217228
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name2,2-dimethylpropanoyl 2-cyanopyridine-4-carboxylate
SMILESCC(C)(C)C(=O)OC(=O)c1ccnc(C#N)c1
InChIInChI=1S/C12H12N2O3/c1-12(2,3)11(16)17-10(15)8-4-5-14-9(6-8)7-13/h4-6H,1-3H3
InChIKeyQWIDEQPMVHRHLY-UHFFFAOYSA-N
XLogP1.68
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-propan-2-ylpyridine-4-carboxamide
CID 112520008
4-[2-(tert-butylamino)acetyl]pyridine-2-carbonitrile
CID 170645061
methane;methyl 2-(aminomethyl)pyridine-4-carboxylate;methyl 2-cyanopyridine-4-carboxylate;hydrofluoride
CID 157195099
2-cyano-N'-(pyridine-4-carbonyl)pyridine-4-carbohydrazide
CID 175673334
2-cyano-N-(2,2,4-trimethylpentyl)pyridine-4-carboxamide
CID 115115941
4-(2,3-dimethylbut-3-en-2-yl)pyridine-2-carbonitrile
CID 10607601
methyl 4-[(2-cyanopyridine-4-carbonyl)amino]-1H-pyrrole-2-carboxylate
CID 166405193
2-cyano-N-(3,3,3-trifluoropropyl)pyridine-4-carboxamide
CID 112527763
methyl 1-(2-cyanopyridine-4-carbonyl)piperidine-4-carboxylate
CID 112531668
2-cyano-N-cyclohexylpyridine-4-carboxamide
CID 90349653
3-[(2-cyano-4-pyridinyl)amino]-2,2,3-trimethylbutanoic acid
CID 65265896
2-cyano-N-(2-cyclopentylethyl)-N-methylpyridine-4-carboxamide
CID 115115937

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyl 2-cyanopyridine-4-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyl 2-cyanopyridine-4-carboxylate (CID 163217228) is 2,2-dimethylpropanoyl 2-cyanopyridine-4-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyl 2-cyanopyridine-4-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyl 2-cyanopyridine-4-carboxylate is CC(C)(C)C(=O)OC(=O)c1ccnc(C#N)c1.
What is the InChIKey of 2,2-dimethylpropanoyl 2-cyanopyridine-4-carboxylate?
The InChIKey is QWIDEQPMVHRHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-12(2,3)11(16)17-10(15)8-4-5-14-9(6-8)7-13/h4-6H,1-3H3.
What are the key properties of 2,2-dimethylpropanoyl 2-cyanopyridine-4-carboxylate?
2,2-dimethylpropanoyl 2-cyanopyridine-4-carboxylate has a molecular weight of 232.24 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyl 2-cyanopyridine-4-carboxylate is sourced from PubChem (CID 163217228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).