4,4-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile

C13H14N2O — CID 4987027

IUPAC4,4-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile
SMILESCC(C)(C)C(=O)C(C#N)=Cc1cccnc1
InChIInChI=1S/C13H14N2O/c1-13(2,3)12(16)11(8-14)7-10-5-4-6-15-9-10/h4-7,9H,1-3H3
InChIKeyNNDPQNVZKPHVFM-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.60
Rot. Bonds2

About 4,4-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile

4,4-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile (PubChem CID 4987027) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 4,4-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile.

Molecular Properties

Compound Name4,4-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile
PubChem CID4987027
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name4,4-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile
SMILESCC(C)(C)C(=O)C(C#N)=Cc1cccnc1
InChIInChI=1S/C13H14N2O/c1-13(2,3)12(16)11(8-14)7-10-5-4-6-15-9-10/h4-7,9H,1-3H3
InChIKeyNNDPQNVZKPHVFM-UHFFFAOYSA-N
XLogP2.60
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N-methyl-3-pyridin-3-ylprop-2-enamide
CID 19183466
(Z)-2-cyano-N-propan-2-yl-3-pyridin-3-ylprop-2-enamide
CID 19183690
2-(1-methylpyrrole-2-carbonyl)-3-pyridin-3-ylprop-2-enenitrile
CID 53396546
4,4-dimethyl-3-oxo-2-[(4-phenylphenyl)methylidene]pentanenitrile
CID 4797225
N-butyl-2-cyano-3-pyridin-3-ylprop-2-enamide
CID 5020774
(2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2324707
4,4-dimethyl-2-(naphthalen-2-ylmethylidene)-3-oxopentanenitrile
CID 4099815
N-(4-chlorophenyl)-2-cyano-3-pyridin-3-ylprop-2-enamide
CID 4654702
(E)-2-cyano-N-cyclohexyl-3-pyridin-3-ylprop-2-enamide
CID 2688597
(E)-2-cyano-N-naphthalen-1-yl-3-pyridin-3-ylprop-2-enamide
CID 2688662
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6116921
2-cyano-N-(2-methyl-5-nitrophenyl)-3-pyridin-3-ylprop-2-enamide
CID 3424018

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile?
The IUPAC name of 4,4-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile (CID 4987027) is 4,4-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile.
What is the SMILES notation for 4,4-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile?
The canonical SMILES for 4,4-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile is CC(C)(C)C(=O)C(C#N)=Cc1cccnc1.
What is the InChIKey of 4,4-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile?
The InChIKey is NNDPQNVZKPHVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-13(2,3)12(16)11(8-14)7-10-5-4-6-15-9-10/h4-7,9H,1-3H3.
What are the key properties of 4,4-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile?
4,4-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile has a molecular weight of 214.27 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile is sourced from PubChem (CID 4987027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).