2-ethanimidoyl-4-(4-methylpiperazine-1,4-diium-1-yl)-3-oxobutanenitrile

C11H20N4O+2 — CID 7062722

IUPAC2-ethanimidoyl-4-(4-methylpiperazine-1,4-diium-1-yl)-3-oxobutanenitrile
SMILES[H]/N=C(\C)C(C#N)C(=O)C[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C11H18N4O/c1-9(13)10(7-12)11(16)8-15-5-3-14(2)4-6-15/h10,13H,3-6,8H2,1-2H3/p+2/b13-9+
InChIKeyQIGBMSVRVNOJAA-UKTHLTGXSA-P
MW224.31 g/mol
LogP-2.85
Rot. Bonds4

About 2-ethanimidoyl-4-(4-methylpiperazine-1,4-diium-1-yl)-3-oxobutanenitrile

2-ethanimidoyl-4-(4-methylpiperazine-1,4-diium-1-yl)-3-oxobutanenitrile (PubChem CID 7062722) has the molecular formula C11H20N4O+2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 2-ethanimidoyl-4-(4-methylpiperazine-1,4-diium-1-yl)-3-oxobutanenitrile.

Molecular Properties

Compound Name2-ethanimidoyl-4-(4-methylpiperazine-1,4-diium-1-yl)-3-oxobutanenitrile
PubChem CID7062722
Molecular FormulaC11H20N4O+2
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name2-ethanimidoyl-4-(4-methylpiperazine-1,4-diium-1-yl)-3-oxobutanenitrile
SMILES[H]/N=C(\C)C(C#N)C(=O)C[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C11H18N4O/c1-9(13)10(7-12)11(16)8-15-5-3-14(2)4-6-15/h10,13H,3-6,8H2,1-2H3/p+2/b13-9+
InChIKeyQIGBMSVRVNOJAA-UKTHLTGXSA-P
XLogP-2.85
TPSA73.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 5-2.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3-cyano-4-imino-2-oxopentyl) 3-amino-4-chlorobenzoate
CID 8000893
4-(2,5-dichlorophenoxy)-2-ethanimidoyl-3-oxobutanenitrile
CID 7481444
(3-cyano-4-imino-2-oxopentyl) 3,5-dichlorobenzoate
CID 7648226
2-ethanimidoyl-3-oxo-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanenitrile
CID 7761527
(3-cyano-4-imino-2-oxopentyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7542484
(3-cyano-4-imino-2-oxopentyl) (5S,7S)-3-bromoadamantane-1-carboxylate
CID 21202971
(3-cyano-4-imino-2-oxopentyl) (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7937014
(3-cyano-4-imino-2-oxopentyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 8023469
(3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)acetate
CID 7932944
4-(2,4-dichlorophenoxy)-2-ethanimidoyl-3-oxobutanenitrile
CID 7374645
[(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133261
3-imino-2-methylbutanenitrile
CID 54304607

Frequently Asked Questions

What is the IUPAC name of 2-ethanimidoyl-4-(4-methylpiperazine-1,4-diium-1-yl)-3-oxobutanenitrile?
The IUPAC name of 2-ethanimidoyl-4-(4-methylpiperazine-1,4-diium-1-yl)-3-oxobutanenitrile (CID 7062722) is 2-ethanimidoyl-4-(4-methylpiperazine-1,4-diium-1-yl)-3-oxobutanenitrile.
What is the SMILES notation for 2-ethanimidoyl-4-(4-methylpiperazine-1,4-diium-1-yl)-3-oxobutanenitrile?
The canonical SMILES for 2-ethanimidoyl-4-(4-methylpiperazine-1,4-diium-1-yl)-3-oxobutanenitrile is [H]/N=C(\C)C(C#N)C(=O)C[NH+]1CC[NH+](C)CC1.
What is the InChIKey of 2-ethanimidoyl-4-(4-methylpiperazine-1,4-diium-1-yl)-3-oxobutanenitrile?
The InChIKey is QIGBMSVRVNOJAA-UKTHLTGXSA-P. The full InChI is InChI=1S/C11H18N4O/c1-9(13)10(7-12)11(16)8-15-5-3-14(2)4-6-15/h10,13H,3-6,8H2,1-2H3/p+2/b13-9+.
What are the key properties of 2-ethanimidoyl-4-(4-methylpiperazine-1,4-diium-1-yl)-3-oxobutanenitrile?
2-ethanimidoyl-4-(4-methylpiperazine-1,4-diium-1-yl)-3-oxobutanenitrile has a molecular weight of 224.31 g/mol, XLogP of -2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethanimidoyl-4-(4-methylpiperazine-1,4-diium-1-yl)-3-oxobutanenitrile is sourced from PubChem (CID 7062722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).