2-[(2-bromo-3,4-difluoro-6-nitrophenyl)hydrazinylidene]propanedinitrile

C9H2BrF2N5O2 — CID 169341384

IUPAC2-[(2-bromo-3,4-difluoro-6-nitrophenyl)hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1c([N+](=O)[O-])cc(F)c(F)c1Br
InChIInChI=1S/C9H2BrF2N5O2/c10-7-8(12)5(11)1-6(17(18)19)9(7)16-15-4(2-13)3-14/h1,16H
InChIKeyXSOMGNBYJKHCQI-UHFFFAOYSA-N
MW330.05 g/mol
LogP2.45
Rot. Bonds3

About 2-[(2-bromo-3,4-difluoro-6-nitrophenyl)hydrazinylidene]propanedinitrile

2-[(2-bromo-3,4-difluoro-6-nitrophenyl)hydrazinylidene]propanedinitrile (PubChem CID 169341384) has the molecular formula C9H2BrF2N5O2 and a molecular weight of 330.05 g/mol. Its IUPAC name is 2-[(2-bromo-3,4-difluoro-6-nitrophenyl)hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2-bromo-3,4-difluoro-6-nitrophenyl)hydrazinylidene]propanedinitrile
PubChem CID169341384
Molecular FormulaC9H2BrF2N5O2
Molecular Weight330.05 g/mol
Exact Mass328.94
IUPAC Name2-[(2-bromo-3,4-difluoro-6-nitrophenyl)hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1c([N+](=O)[O-])cc(F)c(F)c1Br
InChIInChI=1S/C9H2BrF2N5O2/c10-7-8(12)5(11)1-6(17(18)19)9(7)16-15-4(2-13)3-14/h1,16H
InChIKeyXSOMGNBYJKHCQI-UHFFFAOYSA-N
XLogP2.45
TPSA115.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.05
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

methyl 5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-6-fluoro-3-nitrobenzoate
CID 169341313
3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-nitrobenzoic acid
CID 169338480
2-[(2,5-dibromo-4-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169340812
2-[(4-hydroxy-2-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169342003
2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dinitrobenzoic acid
CID 169341705
2-[(5-fluoro-4-methoxy-2-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169341455
2-[(2-chloro-6-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169337431
2-[(5-chloro-4-methyl-2-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169337608
2-[(2-bromo-4-chloro-6-fluorophenyl)hydrazinylidene]propanedinitrile
CID 169337375
3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-fluorobenzoic acid
CID 169338097
2-[(2,6-difluoro-4-methylphenyl)hydrazinylidene]propanedinitrile
CID 169339068
2-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)hydrazinylidene]propanedinitrile
CID 56695479

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-3,4-difluoro-6-nitrophenyl)hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[(2-bromo-3,4-difluoro-6-nitrophenyl)hydrazinylidene]propanedinitrile (CID 169341384) is 2-[(2-bromo-3,4-difluoro-6-nitrophenyl)hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[(2-bromo-3,4-difluoro-6-nitrophenyl)hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[(2-bromo-3,4-difluoro-6-nitrophenyl)hydrazinylidene]propanedinitrile is N#CC(C#N)=NNc1c([N+](=O)[O-])cc(F)c(F)c1Br.
What is the InChIKey of 2-[(2-bromo-3,4-difluoro-6-nitrophenyl)hydrazinylidene]propanedinitrile?
The InChIKey is XSOMGNBYJKHCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2BrF2N5O2/c10-7-8(12)5(11)1-6(17(18)19)9(7)16-15-4(2-13)3-14/h1,16H.
What are the key properties of 2-[(2-bromo-3,4-difluoro-6-nitrophenyl)hydrazinylidene]propanedinitrile?
2-[(2-bromo-3,4-difluoro-6-nitrophenyl)hydrazinylidene]propanedinitrile has a molecular weight of 330.05 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-3,4-difluoro-6-nitrophenyl)hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169341384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).