potassium;2-methylbutan-2-olate;3-(2-methyl-4-pyridinyl)-3-oxo-2-phenylpropanenitrile

C20H23KN2O2 — CID 158059438

IUPACpotassium;2-methylbutan-2-olate;3-(2-methyl-4-pyridinyl)-3-oxo-2-phenylpropanenitrile
SMILESCCC(C)(C)[O-].Cc1cc(C(=O)C(C#N)c2ccccc2)ccn1.[K+]
InChIInChI=1S/C15H12N2O.C5H11O.K/c1-11-9-13(7-8-17-11)15(18)14(10-16)12-5-3-2-4-6-12;1-4-5(2,3)6;/h2-9,14H,1H3;4H2,1-3H3;/q;-1;+1
InChIKeyMNGSCNFUZKWCLG-UHFFFAOYSA-N
MW362.51 g/mol
LogP0.42
Rot. Bonds4

About potassium;2-methylbutan-2-olate;3-(2-methyl-4-pyridinyl)-3-oxo-2-phenylpropanenitrile

potassium;2-methylbutan-2-olate;3-(2-methyl-4-pyridinyl)-3-oxo-2-phenylpropanenitrile (PubChem CID 158059438) has the molecular formula C20H23KN2O2 and a molecular weight of 362.51 g/mol. Its IUPAC name is potassium;2-methylbutan-2-olate;3-(2-methyl-4-pyridinyl)-3-oxo-2-phenylpropanenitrile.

Molecular Properties

Compound Namepotassium;2-methylbutan-2-olate;3-(2-methyl-4-pyridinyl)-3-oxo-2-phenylpropanenitrile
PubChem CID158059438
Molecular FormulaC20H23KN2O2
Molecular Weight362.51 g/mol
Exact Mass362.14
IUPAC Namepotassium;2-methylbutan-2-olate;3-(2-methyl-4-pyridinyl)-3-oxo-2-phenylpropanenitrile
SMILESCCC(C)(C)[O-].Cc1cc(C(=O)C(C#N)c2ccccc2)ccn1.[K+]
InChIInChI=1S/C15H12N2O.C5H11O.K/c1-11-9-13(7-8-17-11)15(18)14(10-16)12-5-3-2-4-6-12;1-4-5(2,3)6;/h2-9,14H,1H3;4H2,1-3H3;/q;-1;+1
InChIKeyMNGSCNFUZKWCLG-UHFFFAOYSA-N
XLogP0.42
TPSA76.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-bromo-5-methylphenyl)-3-oxo-2-phenylpropanenitrile
CID 104853026
3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-phenylpropan-1-one
CID 67015695
3-(3-nitrophenyl)-3-oxo-2-phenylpropanenitrile
CID 43156671
N-[4-[2-cyano-2-(4-fluorophenyl)acetyl]-2-pyridinyl]acetamide
CID 11162289
(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 682096
3-(3-chloro-4-fluorophenyl)-3-oxo-2-phenylpropanenitrile
CID 82875579
N-(2-chloro-2-phenylethyl)-2-methylpyridine-4-carboxamide
CID 106754192
3-(3-methoxy-4-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525107
2-(4-fluorophenyl)-3-oxo-3-phenylpropanenitrile
CID 43334212
2-[ethyl-(2-methylpyridine-4-carbonyl)amino]-2-methylpropanoic acid
CID 106752589
methyl 2-[(2-methylpyridine-4-carbonyl)amino]-2-phenylacetate
CID 106753818
3-(3,4-dichlorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 62830465

Frequently Asked Questions

What is the IUPAC name of potassium;2-methylbutan-2-olate;3-(2-methyl-4-pyridinyl)-3-oxo-2-phenylpropanenitrile?
The IUPAC name of potassium;2-methylbutan-2-olate;3-(2-methyl-4-pyridinyl)-3-oxo-2-phenylpropanenitrile (CID 158059438) is potassium;2-methylbutan-2-olate;3-(2-methyl-4-pyridinyl)-3-oxo-2-phenylpropanenitrile.
What is the SMILES notation for potassium;2-methylbutan-2-olate;3-(2-methyl-4-pyridinyl)-3-oxo-2-phenylpropanenitrile?
The canonical SMILES for potassium;2-methylbutan-2-olate;3-(2-methyl-4-pyridinyl)-3-oxo-2-phenylpropanenitrile is CCC(C)(C)[O-].Cc1cc(C(=O)C(C#N)c2ccccc2)ccn1.[K+].
What is the InChIKey of potassium;2-methylbutan-2-olate;3-(2-methyl-4-pyridinyl)-3-oxo-2-phenylpropanenitrile?
The InChIKey is MNGSCNFUZKWCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O.C5H11O.K/c1-11-9-13(7-8-17-11)15(18)14(10-16)12-5-3-2-4-6-12;1-4-5(2,3)6;/h2-9,14H,1H3;4H2,1-3H3;/q;-1;+1.
What are the key properties of potassium;2-methylbutan-2-olate;3-(2-methyl-4-pyridinyl)-3-oxo-2-phenylpropanenitrile?
potassium;2-methylbutan-2-olate;3-(2-methyl-4-pyridinyl)-3-oxo-2-phenylpropanenitrile has a molecular weight of 362.51 g/mol, XLogP of 0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;2-methylbutan-2-olate;3-(2-methyl-4-pyridinyl)-3-oxo-2-phenylpropanenitrile is sourced from PubChem (CID 158059438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).