4-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)amino]benzene-1,2-dicarbonitrile

C14H12N4O2 — CID 107788732

IUPAC4-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)amino]benzene-1,2-dicarbonitrile
SMILESCCN1C(=O)CC(Nc2ccc(C#N)c(C#N)c2)C1=O
InChIInChI=1S/C14H12N4O2/c1-2-18-13(19)6-12(14(18)20)17-11-4-3-9(7-15)10(5-11)8-16/h3-5,12,17H,2,6H2,1H3
InChIKeyGWBDNQAXEWAJGH-UHFFFAOYSA-N
MW268.28 g/mol
LogP0.99
Rot. Bonds3

About 4-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)amino]benzene-1,2-dicarbonitrile

4-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)amino]benzene-1,2-dicarbonitrile (PubChem CID 107788732) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 4-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)amino]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)amino]benzene-1,2-dicarbonitrile
PubChem CID107788732
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name4-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)amino]benzene-1,2-dicarbonitrile
SMILESCCN1C(=O)CC(Nc2ccc(C#N)c(C#N)c2)C1=O
InChIInChI=1S/C14H12N4O2/c1-2-18-13(19)6-12(14(18)20)17-11-4-3-9(7-15)10(5-11)8-16/h3-5,12,17H,2,6H2,1H3
InChIKeyGWBDNQAXEWAJGH-UHFFFAOYSA-N
XLogP0.99
TPSA96.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(3,4-dimethylanilino)-1-ethylpyrrolidine-2,5-dione
CID 894359
3-(4-bromo-3-methylanilino)-1-ethylpyrrolidine-2,5-dione
CID 43411448
1-ethyl-3-[(1-methyl-6-oxo-3-pyridinyl)amino]pyrrolidine-2,5-dione
CID 54867303
3-[3-(dimethylamino)anilino]-1-ethylpyrrolidine-2,5-dione
CID 115377431
1-ethyl-3-(4-pyrrolidin-1-ylanilino)pyrrolidine-2,5-dione
CID 63179546
4-bromo-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]benzonitrile
CID 107797790
1-ethyl-3-[4-(2-methoxyethoxy)anilino]pyrrolidine-2,5-dione
CID 47030349
1-ethyl-3-[(6-methoxy-3-pyridinyl)amino]pyrrolidine-2,5-dione
CID 43636158
(3S)-1-ethyl-3-[3-(pyrazol-1-ylmethyl)anilino]pyrrolidine-2,5-dione
CID 98419532
3-(2,4-dimethylanilino)-1-ethylpyrrolidine-2,5-dione
CID 17420290
1-ethyl-3-(1H-pyrazol-4-ylamino)pyrrolidine-2,5-dione
CID 43636804
1-ethyl-3-(2-fluoro-5-methylanilino)pyrrolidine-2,5-dione
CID 43636618

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)amino]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)amino]benzene-1,2-dicarbonitrile (CID 107788732) is 4-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)amino]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)amino]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)amino]benzene-1,2-dicarbonitrile is CCN1C(=O)CC(Nc2ccc(C#N)c(C#N)c2)C1=O.
What is the InChIKey of 4-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)amino]benzene-1,2-dicarbonitrile?
The InChIKey is GWBDNQAXEWAJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-2-18-13(19)6-12(14(18)20)17-11-4-3-9(7-15)10(5-11)8-16/h3-5,12,17H,2,6H2,1H3.
What are the key properties of 4-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)amino]benzene-1,2-dicarbonitrile?
4-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)amino]benzene-1,2-dicarbonitrile has a molecular weight of 268.28 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)amino]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107788732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).