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

C9H3BrClFN4 — CID 169341390

IUPAC2-[(3-bromo-2-chloro-5-fluorophenyl)hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1cc(F)cc(Br)c1Cl
InChIInChI=1S/C9H3BrClFN4/c10-7-1-5(12)2-8(9(7)11)16-15-6(3-13)4-14/h1-2,16H
InChIKeyFUBQYXGVMQQSOK-UHFFFAOYSA-N
MW301.51 g/mol
LogP3.06
Rot. Bonds2

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

2-[(3-bromo-2-chloro-5-fluorophenyl)hydrazinylidene]propanedinitrile (PubChem CID 169341390) has the molecular formula C9H3BrClFN4 and a molecular weight of 301.51 g/mol. Its IUPAC name is 2-[(3-bromo-2-chloro-5-fluorophenyl)hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(3-bromo-2-chloro-5-fluorophenyl)hydrazinylidene]propanedinitrile
PubChem CID169341390
Molecular FormulaC9H3BrClFN4
Molecular Weight301.51 g/mol
Exact Mass299.92
IUPAC Name2-[(3-bromo-2-chloro-5-fluorophenyl)hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1cc(F)cc(Br)c1Cl
InChIInChI=1S/C9H3BrClFN4/c10-7-1-5(12)2-8(9(7)11)16-15-6(3-13)4-14/h1-2,16H
InChIKeyFUBQYXGVMQQSOK-UHFFFAOYSA-N
XLogP3.06
TPSA71.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.51
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-chloro-5-fluorophenyl)hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[(3-bromo-2-chloro-5-fluorophenyl)hydrazinylidene]propanedinitrile (CID 169341390) is 2-[(3-bromo-2-chloro-5-fluorophenyl)hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[(3-bromo-2-chloro-5-fluorophenyl)hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[(3-bromo-2-chloro-5-fluorophenyl)hydrazinylidene]propanedinitrile is N#CC(C#N)=NNc1cc(F)cc(Br)c1Cl.
What is the InChIKey of 2-[(3-bromo-2-chloro-5-fluorophenyl)hydrazinylidene]propanedinitrile?
The InChIKey is FUBQYXGVMQQSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrClFN4/c10-7-1-5(12)2-8(9(7)11)16-15-6(3-13)4-14/h1-2,16H.
What are the key properties of 2-[(3-bromo-2-chloro-5-fluorophenyl)hydrazinylidene]propanedinitrile?
2-[(3-bromo-2-chloro-5-fluorophenyl)hydrazinylidene]propanedinitrile has a molecular weight of 301.51 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-chloro-5-fluorophenyl)hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169341390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).