2-(2,4,6-tribromo-3-nitroanilino)ethene-1,1,2-tricarbonitrile

C11H2Br3N5O2 — CID 168610462

IUPAC2-(2,4,6-tribromo-3-nitroanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1c(Br)cc(Br)c([N+](=O)[O-])c1Br
InChIInChI=1S/C11H2Br3N5O2/c12-6-1-7(13)11(19(20)21)9(14)10(6)18-8(4-17)5(2-15)3-16/h1,18H
InChIKeyKBBOAHPMJKZLGW-UHFFFAOYSA-N
MW475.88 g/mol
LogP4.12
Rot. Bonds3

About 2-(2,4,6-tribromo-3-nitroanilino)ethene-1,1,2-tricarbonitrile

2-(2,4,6-tribromo-3-nitroanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168610462) has the molecular formula C11H2Br3N5O2 and a molecular weight of 475.88 g/mol. Its IUPAC name is 2-(2,4,6-tribromo-3-nitroanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(2,4,6-tribromo-3-nitroanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168610462
Molecular FormulaC11H2Br3N5O2
Molecular Weight475.88 g/mol
Exact Mass472.78
IUPAC Name2-(2,4,6-tribromo-3-nitroanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1c(Br)cc(Br)c([N+](=O)[O-])c1Br
InChIInChI=1S/C11H2Br3N5O2/c12-6-1-7(13)11(19(20)21)9(14)10(6)18-8(4-17)5(2-15)3-16/h1,18H
InChIKeyKBBOAHPMJKZLGW-UHFFFAOYSA-N
XLogP4.12
TPSA126.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.88
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dibromo-3,4-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 168606404
2-(2,5-dibromo-4-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168609602
2-(4-bromo-2-methyl-5-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168606849
2-[(2,6-dibromo-4-methyl-3-nitroanilino)methylidene]propanedinitrile
CID 168545246
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
3,5-dibromo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610511
2-(2,3-dinitroanilino)ethene-1,1,2-tricarbonitrile
CID 168610866
2-(4-tert-butyl-2-chloro-6-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168607464
2-(2-fluoro-3-methyl-6-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168607507
2-(2-fluoro-4-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168606099
2-[4-bromo-2,6-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168606410

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,6-tribromo-3-nitroanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(2,4,6-tribromo-3-nitroanilino)ethene-1,1,2-tricarbonitrile (CID 168610462) is 2-(2,4,6-tribromo-3-nitroanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(2,4,6-tribromo-3-nitroanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(2,4,6-tribromo-3-nitroanilino)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1c(Br)cc(Br)c([N+](=O)[O-])c1Br.
What is the InChIKey of 2-(2,4,6-tribromo-3-nitroanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is KBBOAHPMJKZLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H2Br3N5O2/c12-6-1-7(13)11(19(20)21)9(14)10(6)18-8(4-17)5(2-15)3-16/h1,18H.
What are the key properties of 2-(2,4,6-tribromo-3-nitroanilino)ethene-1,1,2-tricarbonitrile?
2-(2,4,6-tribromo-3-nitroanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 475.88 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,6-tribromo-3-nitroanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168610462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).