2-(5-bromo-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile

C11H5BrN4O — CID 168606210

IUPAC2-(5-bromo-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(Br)ccc1O
InChIInChI=1S/C11H5BrN4O/c12-8-1-2-11(17)9(3-8)16-10(6-15)7(4-13)5-14/h1-3,16-17H
InChIKeyKDKLTLFINNRAAD-UHFFFAOYSA-N
MW289.09 g/mol
LogP2.39
Rot. Bonds2

About 2-(5-bromo-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile

2-(5-bromo-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168606210) has the molecular formula C11H5BrN4O and a molecular weight of 289.09 g/mol. Its IUPAC name is 2-(5-bromo-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(5-bromo-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168606210
Molecular FormulaC11H5BrN4O
Molecular Weight289.09 g/mol
Exact Mass287.96
IUPAC Name2-(5-bromo-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(Br)ccc1O
InChIInChI=1S/C11H5BrN4O/c12-8-1-2-11(17)9(3-8)16-10(6-15)7(4-13)5-14/h1-3,16-17H
InChIKeyKDKLTLFINNRAAD-UHFFFAOYSA-N
XLogP2.39
TPSA103.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.09
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-fluoro-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606201
2-(4-bromo-2-sulfanylanilino)ethene-1,1,2-tricarbonitrile
CID 168609986
2-(4-bromo-2-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168610309
2-(5-chloro-2-hydroxy-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168610202
2-amino-4-bromophenol;N-(5-bromo-2-hydroxyphenyl)acetamide
CID 121267638
2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 613553
N-(5-bromo-2-methylphenyl)-1-cyanoformamide
CID 115171914
2-(2-fluoro-4-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606144
2-(2,4-dibromo-3,5-dichloroanilino)ethene-1,1,2-tricarbonitrile
CID 168606921
2-(3-bromo-4-fluoro-2-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168610128
methyl 5-bromo-2-methoxy-3-(1,2,2-tricyanoethenylamino)benzoate
CID 168608780
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-(5-bromo-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(5-bromo-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile (CID 168606210) is 2-(5-bromo-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(5-bromo-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(5-bromo-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1cc(Br)ccc1O.
What is the InChIKey of 2-(5-bromo-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is KDKLTLFINNRAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrN4O/c12-8-1-2-11(17)9(3-8)16-10(6-15)7(4-13)5-14/h1-3,16-17H.
What are the key properties of 2-(5-bromo-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile?
2-(5-bromo-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 289.09 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168606210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).