2-[(3-bromo-5-chloro-4-hydroxyphenyl)hydrazinylidene]propanedinitrile

C9H4BrClN4O — CID 169338715

IUPAC2-[(3-bromo-5-chloro-4-hydroxyphenyl)hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1cc(Cl)c(O)c(Br)c1
InChIInChI=1S/C9H4BrClN4O/c10-7-1-5(2-8(11)9(7)16)14-15-6(3-12)4-13/h1-2,14,16H
InChIKeyORNHXIXFIREOIE-UHFFFAOYSA-N
MW299.52 g/mol
LogP2.62
Rot. Bonds2

About 2-[(3-bromo-5-chloro-4-hydroxyphenyl)hydrazinylidene]propanedinitrile

2-[(3-bromo-5-chloro-4-hydroxyphenyl)hydrazinylidene]propanedinitrile (PubChem CID 169338715) has the molecular formula C9H4BrClN4O and a molecular weight of 299.52 g/mol. Its IUPAC name is 2-[(3-bromo-5-chloro-4-hydroxyphenyl)hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(3-bromo-5-chloro-4-hydroxyphenyl)hydrazinylidene]propanedinitrile
PubChem CID169338715
Molecular FormulaC9H4BrClN4O
Molecular Weight299.52 g/mol
Exact Mass297.93
IUPAC Name2-[(3-bromo-5-chloro-4-hydroxyphenyl)hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1cc(Cl)c(O)c(Br)c1
InChIInChI=1S/C9H4BrClN4O/c10-7-1-5(2-8(11)9(7)16)14-15-6(3-12)4-13/h1-2,14,16H
InChIKeyORNHXIXFIREOIE-UHFFFAOYSA-N
XLogP2.62
TPSA92.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.52
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-bromo-4-chloro-6-fluorophenyl)hydrazinylidene]propanedinitrile
CID 169337375
[2-[(3-bromo-5-chloro-4-deuteriooxyphenyl)hydrazinylidene]-2-cyanoacetyl]carbamic acid
CID 174215890
2-[(3-chlorophenyl)hydrazinylidene]propanedinitrile
CID 2603
2-[(3-bromo-2-chloro-5-fluorophenyl)hydrazinylidene]propanedinitrile
CID 169341390
2-[(4,6-dibromo-3-chloro-2-methylphenyl)hydrazinylidene]propanedinitrile
CID 169337694
2-[[3-chloro-4-(dimethylamino)phenyl]hydrazinylidene]propanedinitrile
CID 169337979
2-[(3-bromo-2,4-dichlorophenyl)hydrazinylidene]propanedinitrile
CID 169341444
2-[(2,6-dichloro-4-cyanophenyl)hydrazinylidene]propanedinitrile
CID 3049422
2-[(3-bromo-5-chloro-2-ethoxyphenyl)hydrazinylidene]propanedinitrile
CID 169338504
2-[(4,5-dichloro-2-cyanophenyl)hydrazinylidene]propanedinitrile
CID 169341494
2-[[4-(2-chlorophenoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169342011
2-[(2-bromophenyl)hydrazinylidene]propanedinitrile
CID 779795

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-chloro-4-hydroxyphenyl)hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[(3-bromo-5-chloro-4-hydroxyphenyl)hydrazinylidene]propanedinitrile (CID 169338715) is 2-[(3-bromo-5-chloro-4-hydroxyphenyl)hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[(3-bromo-5-chloro-4-hydroxyphenyl)hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[(3-bromo-5-chloro-4-hydroxyphenyl)hydrazinylidene]propanedinitrile is N#CC(C#N)=NNc1cc(Cl)c(O)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-5-chloro-4-hydroxyphenyl)hydrazinylidene]propanedinitrile?
The InChIKey is ORNHXIXFIREOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrClN4O/c10-7-1-5(2-8(11)9(7)16)14-15-6(3-12)4-13/h1-2,14,16H.
What are the key properties of 2-[(3-bromo-5-chloro-4-hydroxyphenyl)hydrazinylidene]propanedinitrile?
2-[(3-bromo-5-chloro-4-hydroxyphenyl)hydrazinylidene]propanedinitrile has a molecular weight of 299.52 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-chloro-4-hydroxyphenyl)hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169338715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).