(3E)-2-amino-4-(3,5-dibromo-4-hydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile

C13H6Br2N4O — CID 78787167

IUPAC(3E)-2-amino-4-(3,5-dibromo-4-hydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile
SMILESN#CC(C#N)=C(N)/C(C#N)=C\c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C13H6Br2N4O/c14-10-2-7(3-11(15)13(10)20)1-8(4-16)12(19)9(5-17)6-18/h1-3,20H,19H2/b8-1-
InChIKeyKASNXTMGTICQGK-QPIMQUGISA-N
MW394.03 g/mol
LogP3.08
Rot. Bonds2

About (3E)-2-amino-4-(3,5-dibromo-4-hydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile

(3E)-2-amino-4-(3,5-dibromo-4-hydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile (PubChem CID 78787167) has the molecular formula C13H6Br2N4O and a molecular weight of 394.03 g/mol. Its IUPAC name is (3E)-2-amino-4-(3,5-dibromo-4-hydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name(3E)-2-amino-4-(3,5-dibromo-4-hydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile
PubChem CID78787167
Molecular FormulaC13H6Br2N4O
Molecular Weight394.03 g/mol
Exact Mass391.89
IUPAC Name(3E)-2-amino-4-(3,5-dibromo-4-hydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile
SMILESN#CC(C#N)=C(N)/C(C#N)=C\c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C13H6Br2N4O/c14-10-2-7(3-11(15)13(10)20)1-8(4-16)12(19)9(5-17)6-18/h1-3,20H,19H2/b8-1-
InChIKeyKASNXTMGTICQGK-QPIMQUGISA-N
XLogP3.08
TPSA117.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.03
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Bromoxynil
CID 15531
3-Bromo-4-hydroxybenzonitrile
CID 75341
2-Amino-4-(3-bromo-4,5-dihydroxyphenyl)-1,3-butadiene-1,1,3-tricarbonitrile
CID 5328809
3-Bromo-4-hydroxyphenylacetonitrile
CID 11310374
Bromoxynil potassium salt (1:1)
CID 23617900
(E)-2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enamide
CID 2356088
3,5-Dibromo-4-hydroxybenzylidenemalonitrile
CID 193069
2,6-Dibromo-4-cyanophenolate
CID 25201801
CID 21187341
CID 21187341
Benzonitrile, 3,5-dibromo-4-hydroxy-, mixt. with 4-hydroxy-3,5-diiodobenzonitrile
CID 6454748
Bromoxynil triethylamine
CID 19781426
2-(3,5-Dibromo-4-hydroxyphenyl)acetonitrile
CID 10661212

Frequently Asked Questions

What is the IUPAC name of (3E)-2-amino-4-(3,5-dibromo-4-hydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile?
The IUPAC name of (3E)-2-amino-4-(3,5-dibromo-4-hydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile (CID 78787167) is (3E)-2-amino-4-(3,5-dibromo-4-hydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile.
What is the SMILES notation for (3E)-2-amino-4-(3,5-dibromo-4-hydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile?
The canonical SMILES for (3E)-2-amino-4-(3,5-dibromo-4-hydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile is N#CC(C#N)=C(N)/C(C#N)=C\c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of (3E)-2-amino-4-(3,5-dibromo-4-hydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile?
The InChIKey is KASNXTMGTICQGK-QPIMQUGISA-N. The full InChI is InChI=1S/C13H6Br2N4O/c14-10-2-7(3-11(15)13(10)20)1-8(4-16)12(19)9(5-17)6-18/h1-3,20H,19H2/b8-1-.
What are the key properties of (3E)-2-amino-4-(3,5-dibromo-4-hydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile?
(3E)-2-amino-4-(3,5-dibromo-4-hydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile has a molecular weight of 394.03 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-amino-4-(3,5-dibromo-4-hydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile is sourced from PubChem (CID 78787167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).