2-(2,6-dibromo-3,4-dimethylanilino)ethene-1,1,2-tricarbonitrile

C13H8Br2N4 — CID 168606404

IUPAC2-(2,6-dibromo-3,4-dimethylanilino)ethene-1,1,2-tricarbonitrile
SMILESCc1cc(Br)c(NC(C#N)=C(C#N)C#N)c(Br)c1C
InChIInChI=1S/C13H8Br2N4/c1-7-3-10(14)13(12(15)8(7)2)19-11(6-18)9(4-16)5-17/h3,19H,1-2H3
InChIKeyWUZVEUQALIKDMR-UHFFFAOYSA-N
MW380.04 g/mol
LogP4.07
Rot. Bonds2

About 2-(2,6-dibromo-3,4-dimethylanilino)ethene-1,1,2-tricarbonitrile

2-(2,6-dibromo-3,4-dimethylanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168606404) has the molecular formula C13H8Br2N4 and a molecular weight of 380.04 g/mol. Its IUPAC name is 2-(2,6-dibromo-3,4-dimethylanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(2,6-dibromo-3,4-dimethylanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168606404
Molecular FormulaC13H8Br2N4
Molecular Weight380.04 g/mol
Exact Mass377.91
IUPAC Name2-(2,6-dibromo-3,4-dimethylanilino)ethene-1,1,2-tricarbonitrile
SMILESCc1cc(Br)c(NC(C#N)=C(C#N)C#N)c(Br)c1C
InChIInChI=1S/C13H8Br2N4/c1-7-3-10(14)13(12(15)8(7)2)19-11(6-18)9(4-16)5-17/h3,19H,1-2H3
InChIKeyWUZVEUQALIKDMR-UHFFFAOYSA-N
XLogP4.07
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.04
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4,6-tribromo-3-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168610462
2-(6-bromo-2,3,4-trifluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168606415
2-[(4,6-dibromo-1H-benzimidazol-5-yl)amino]ethene-1,1,2-tricarbonitrile
CID 168609630
2-(2,6-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 13198991
2-(2,4-dibromo-6-chloro-3-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168608107
3,5-dibromo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610511
2-[4-bromo-2,6-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168606410
2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 613553
2-(4-bromo-2-methyl-5-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168606849
2-(6-bromo-2-chloro-3-cyanoanilino)ethene-1,1,2-tricarbonitrile
CID 168608929
2-(4-bromo-2-sulfanylanilino)ethene-1,1,2-tricarbonitrile
CID 168609986
2-(2,4-dibromo-3,5-dichloroanilino)ethene-1,1,2-tricarbonitrile
CID 168606921

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dibromo-3,4-dimethylanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(2,6-dibromo-3,4-dimethylanilino)ethene-1,1,2-tricarbonitrile (CID 168606404) is 2-(2,6-dibromo-3,4-dimethylanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(2,6-dibromo-3,4-dimethylanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(2,6-dibromo-3,4-dimethylanilino)ethene-1,1,2-tricarbonitrile is Cc1cc(Br)c(NC(C#N)=C(C#N)C#N)c(Br)c1C.
What is the InChIKey of 2-(2,6-dibromo-3,4-dimethylanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is WUZVEUQALIKDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2N4/c1-7-3-10(14)13(12(15)8(7)2)19-11(6-18)9(4-16)5-17/h3,19H,1-2H3.
What are the key properties of 2-(2,6-dibromo-3,4-dimethylanilino)ethene-1,1,2-tricarbonitrile?
2-(2,6-dibromo-3,4-dimethylanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 380.04 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dibromo-3,4-dimethylanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168606404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).