potassium 2-(2,2-dimethylpropanoyl)prop-1-ene-1,1,3,3-tetracarbonitrile

C12H9KN4O — CID 134158863

IUPACpotassium 2-(2,2-dimethylpropanoyl)prop-1-ene-1,1,3,3-tetracarbonitrile
SMILESCC(C)(C)C(=O)C(=C(C#N)C#N)[C-](C#N)C#N.[K+]
InChIInChI=1S/C12H9N4O.K/c1-12(2,3)11(17)10(8(4-13)5-14)9(6-15)7-16;/h1-3H3;/q-1;+1
InChIKeyZVMKVJDVTBZWRU-UHFFFAOYSA-N
MW264.33 g/mol
LogP-1.43
Rot. Bonds2

About potassium 2-(2,2-dimethylpropanoyl)prop-1-ene-1,1,3,3-tetracarbonitrile

potassium 2-(2,2-dimethylpropanoyl)prop-1-ene-1,1,3,3-tetracarbonitrile (PubChem CID 134158863) has the molecular formula C12H9KN4O and a molecular weight of 264.33 g/mol. Its IUPAC name is potassium 2-(2,2-dimethylpropanoyl)prop-1-ene-1,1,3,3-tetracarbonitrile.

Molecular Properties

Compound Namepotassium 2-(2,2-dimethylpropanoyl)prop-1-ene-1,1,3,3-tetracarbonitrile
PubChem CID134158863
Molecular FormulaC12H9KN4O
Molecular Weight264.33 g/mol
Exact Mass264.04
IUPAC Namepotassium 2-(2,2-dimethylpropanoyl)prop-1-ene-1,1,3,3-tetracarbonitrile
SMILESCC(C)(C)C(=O)C(=C(C#N)C#N)[C-](C#N)C#N.[K+]
InChIInChI=1S/C12H9N4O.K/c1-12(2,3)11(17)10(8(4-13)5-14)9(6-15)7-16;/h1-3H3;/q-1;+1
InChIKeyZVMKVJDVTBZWRU-UHFFFAOYSA-N
XLogP-1.43
TPSA112.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 5-1.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium 2-(2,2-dimethylpropanoyl)prop-1-ene-1,1,3,3-tetracarbonitrile?
The IUPAC name of potassium 2-(2,2-dimethylpropanoyl)prop-1-ene-1,1,3,3-tetracarbonitrile (CID 134158863) is potassium 2-(2,2-dimethylpropanoyl)prop-1-ene-1,1,3,3-tetracarbonitrile.
What is the SMILES notation for potassium 2-(2,2-dimethylpropanoyl)prop-1-ene-1,1,3,3-tetracarbonitrile?
The canonical SMILES for potassium 2-(2,2-dimethylpropanoyl)prop-1-ene-1,1,3,3-tetracarbonitrile is CC(C)(C)C(=O)C(=C(C#N)C#N)[C-](C#N)C#N.[K+].
What is the InChIKey of potassium 2-(2,2-dimethylpropanoyl)prop-1-ene-1,1,3,3-tetracarbonitrile?
The InChIKey is ZVMKVJDVTBZWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N4O.K/c1-12(2,3)11(17)10(8(4-13)5-14)9(6-15)7-16;/h1-3H3;/q-1;+1.
What are the key properties of potassium 2-(2,2-dimethylpropanoyl)prop-1-ene-1,1,3,3-tetracarbonitrile?
potassium 2-(2,2-dimethylpropanoyl)prop-1-ene-1,1,3,3-tetracarbonitrile has a molecular weight of 264.33 g/mol, XLogP of -1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-(2,2-dimethylpropanoyl)prop-1-ene-1,1,3,3-tetracarbonitrile is sourced from PubChem (CID 134158863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).