2-(2,5-dibromo-4-nitroanilino)ethene-1,1,2-tricarbonitrile

C11H3Br2N5O2 — CID 168609602

IUPAC2-(2,5-dibromo-4-nitroanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(Br)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H3Br2N5O2/c12-7-2-11(18(19)20)8(13)1-9(7)17-10(5-16)6(3-14)4-15/h1-2,17H
InChIKeyVHSZQZBMNPHILI-UHFFFAOYSA-N
MW396.99 g/mol
LogP3.36
Rot. Bonds3

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

2-(2,5-dibromo-4-nitroanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168609602) has the molecular formula C11H3Br2N5O2 and a molecular weight of 396.99 g/mol. Its IUPAC name is 2-(2,5-dibromo-4-nitroanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(2,5-dibromo-4-nitroanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168609602
Molecular FormulaC11H3Br2N5O2
Molecular Weight396.99 g/mol
Exact Mass394.87
IUPAC Name2-(2,5-dibromo-4-nitroanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(Br)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H3Br2N5O2/c12-7-2-11(18(19)20)8(13)1-9(7)17-10(5-16)6(3-14)4-15/h1-2,17H
InChIKeyVHSZQZBMNPHILI-UHFFFAOYSA-N
XLogP3.36
TPSA126.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.99
LogP ≤ 53.36
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-(4-bromo-2-methyl-5-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168606849
2-cyano-N-(2,5-dibromo-4-nitrophenyl)acetamide
CID 168523210
N-(2,5-dibromo-4-nitrophenyl)acetamide
CID 11325213
2-[(2,5-dibromo-4-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169340812
(2,5-dibromo-4-nitrophenyl)thiourea
CID 87096125
2-(2-fluoro-4-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168606099
2-(2-methyl-3-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168600567
2-(2,3-dinitroanilino)ethene-1,1,2-tricarbonitrile
CID 168610866
2-(4-benzoyl-2-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168610452
2-(4-ethoxy-2-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168609319
2-(2,4,6-tribromo-3-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168610462
N-(2-bromo-4-methyl-5-nitrophenyl)-2-cyanoacetamide
CID 113456286

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dibromo-4-nitroanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(2,5-dibromo-4-nitroanilino)ethene-1,1,2-tricarbonitrile (CID 168609602) is 2-(2,5-dibromo-4-nitroanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(2,5-dibromo-4-nitroanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(2,5-dibromo-4-nitroanilino)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1cc(Br)c([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-(2,5-dibromo-4-nitroanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is VHSZQZBMNPHILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H3Br2N5O2/c12-7-2-11(18(19)20)8(13)1-9(7)17-10(5-16)6(3-14)4-15/h1-2,17H.
What are the key properties of 2-(2,5-dibromo-4-nitroanilino)ethene-1,1,2-tricarbonitrile?
2-(2,5-dibromo-4-nitroanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 396.99 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dibromo-4-nitroanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168609602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).