potassium [4,4-bis(2-cyanoethyl)-3-oxocyclohexen-1-yl]azanide

C12H14KN3O — CID 139217368

IUPACpotassium [4,4-bis(2-cyanoethyl)-3-oxocyclohexen-1-yl]azanide
SMILESN#CCCC1(CCC#N)CCC([NH-])=CC1=O.[K+]
InChIInChI=1S/C12H15N3O.K/c13-7-1-4-12(5-2-8-14)6-3-10(15)9-11(12)16;/h9H,1-6H2,(H2,15,16);/q;+1/p-1
InChIKeyQMLDKFINVSFGOE-UHFFFAOYSA-M
MW255.36 g/mol
LogP-0.12
Rot. Bonds4

About potassium [4,4-bis(2-cyanoethyl)-3-oxocyclohexen-1-yl]azanide

potassium [4,4-bis(2-cyanoethyl)-3-oxocyclohexen-1-yl]azanide (PubChem CID 139217368) has the molecular formula C12H14KN3O and a molecular weight of 255.36 g/mol. Its IUPAC name is potassium [4,4-bis(2-cyanoethyl)-3-oxocyclohexen-1-yl]azanide.

Molecular Properties

Compound Namepotassium [4,4-bis(2-cyanoethyl)-3-oxocyclohexen-1-yl]azanide
PubChem CID139217368
Molecular FormulaC12H14KN3O
Molecular Weight255.36 g/mol
Exact Mass255.08
IUPAC Namepotassium [4,4-bis(2-cyanoethyl)-3-oxocyclohexen-1-yl]azanide
SMILESN#CCCC1(CCC#N)CCC([NH-])=CC1=O.[K+]
InChIInChI=1S/C12H15N3O.K/c13-7-1-4-12(5-2-8-14)6-3-10(15)9-11(12)16;/h9H,1-6H2,(H2,15,16);/q;+1/p-1
InChIKeyQMLDKFINVSFGOE-UHFFFAOYSA-M
XLogP-0.12
TPSA88.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of potassium [4,4-bis(2-cyanoethyl)-3-oxocyclohexen-1-yl]azanide?
The IUPAC name of potassium [4,4-bis(2-cyanoethyl)-3-oxocyclohexen-1-yl]azanide (CID 139217368) is potassium [4,4-bis(2-cyanoethyl)-3-oxocyclohexen-1-yl]azanide.
What is the SMILES notation for potassium [4,4-bis(2-cyanoethyl)-3-oxocyclohexen-1-yl]azanide?
The canonical SMILES for potassium [4,4-bis(2-cyanoethyl)-3-oxocyclohexen-1-yl]azanide is N#CCCC1(CCC#N)CCC([NH-])=CC1=O.[K+].
What is the InChIKey of potassium [4,4-bis(2-cyanoethyl)-3-oxocyclohexen-1-yl]azanide?
The InChIKey is QMLDKFINVSFGOE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15N3O.K/c13-7-1-4-12(5-2-8-14)6-3-10(15)9-11(12)16;/h9H,1-6H2,(H2,15,16);/q;+1/p-1.
What are the key properties of potassium [4,4-bis(2-cyanoethyl)-3-oxocyclohexen-1-yl]azanide?
potassium [4,4-bis(2-cyanoethyl)-3-oxocyclohexen-1-yl]azanide has a molecular weight of 255.36 g/mol, XLogP of -0.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [4,4-bis(2-cyanoethyl)-3-oxocyclohexen-1-yl]azanide is sourced from PubChem (CID 139217368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).