2-(2,4-dibromo-3,5-dichloroanilino)ethene-1,1,2-tricarbonitrile

C11H2Br2Cl2N4 — CID 168606921

IUPAC2-(2,4-dibromo-3,5-dichloroanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(Cl)c(Br)c(Cl)c1Br
InChIInChI=1S/C11H2Br2Cl2N4/c12-9-6(14)1-7(10(13)11(9)15)19-8(4-18)5(2-16)3-17/h1,19H
InChIKeyOIBSWQNYRRALCK-UHFFFAOYSA-N
MW420.88 g/mol
LogP4.76
Rot. Bonds2

About 2-(2,4-dibromo-3,5-dichloroanilino)ethene-1,1,2-tricarbonitrile

2-(2,4-dibromo-3,5-dichloroanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168606921) has the molecular formula C11H2Br2Cl2N4 and a molecular weight of 420.88 g/mol. Its IUPAC name is 2-(2,4-dibromo-3,5-dichloroanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(2,4-dibromo-3,5-dichloroanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168606921
Molecular FormulaC11H2Br2Cl2N4
Molecular Weight420.88 g/mol
Exact Mass417.80
IUPAC Name2-(2,4-dibromo-3,5-dichloroanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(Cl)c(Br)c(Cl)c1Br
InChIInChI=1S/C11H2Br2Cl2N4/c12-9-6(14)1-7(10(13)11(9)15)19-8(4-18)5(2-16)3-17/h1,19H
InChIKeyOIBSWQNYRRALCK-UHFFFAOYSA-N
XLogP4.76
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.88
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromo-5-chloro-4-methoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168609705
2-(5-chloro-2-hydroxy-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168610202
2-(4-bromo-2-chloro-5-methoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168607242
2-(2,4-dibromo-6-chloro-3-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168608107
N-[5-chloro-4-fluoro-2-(1,2,2-tricyanoethenylamino)phenyl]acetamide
CID 168607036
2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 613553
2-(5-bromo-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606210
2-[2-chloro-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168600544
2-(4-bromo-2-sulfanylanilino)ethene-1,1,2-tricarbonitrile
CID 168609986
2-(5-chloro-2-iodoanilino)ethene-1,1,2-tricarbonitrile
CID 168606199
2-(3-bromo-4-fluoro-2-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168610128
2-(2,6-dibromo-3,4-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 168606404

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dibromo-3,5-dichloroanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(2,4-dibromo-3,5-dichloroanilino)ethene-1,1,2-tricarbonitrile (CID 168606921) is 2-(2,4-dibromo-3,5-dichloroanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(2,4-dibromo-3,5-dichloroanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(2,4-dibromo-3,5-dichloroanilino)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1cc(Cl)c(Br)c(Cl)c1Br.
What is the InChIKey of 2-(2,4-dibromo-3,5-dichloroanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is OIBSWQNYRRALCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H2Br2Cl2N4/c12-9-6(14)1-7(10(13)11(9)15)19-8(4-18)5(2-16)3-17/h1,19H.
What are the key properties of 2-(2,4-dibromo-3,5-dichloroanilino)ethene-1,1,2-tricarbonitrile?
2-(2,4-dibromo-3,5-dichloroanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 420.88 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dibromo-3,5-dichloroanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168606921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).