dipotassium;1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol;hydride;iodomethane;oxido formate

C15H15Br2IK2N2O9 — CID 159754558

IUPACdipotassium;1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol;hydride;iodomethane;oxido formate
SMILESCI.COc1c(Br)cccc1[N+](=O)[O-].O=CO[O-].O=[N+]([O-])c1cccc(Br)c1O.[H-].[K+].[K+]
InChIInChI=1S/C7H6BrNO3.C6H4BrNO3.CH3I.CH2O3.2K.H/c1-12-7-5(8)3-2-4-6(7)9(10)11;7-4-2-1-3-5(6(4)9)8(10)11;1-2;2-1-4-3;;;/h2-4H,1H3;1-3,9H;1H3;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyYCVQSKOXUJZVTO-UHFFFAOYSA-M
MW732.20 g/mol
LogP-1.96
Rot. Bonds4

About dipotassium;1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol;hydride;iodomethane;oxido formate

dipotassium;1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol;hydride;iodomethane;oxido formate (PubChem CID 159754558) has the molecular formula C15H15Br2IK2N2O9 and a molecular weight of 732.20 g/mol. Its IUPAC name is dipotassium;1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol;hydride;iodomethane;oxido formate.

Molecular Properties

Compound Namedipotassium;1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol;hydride;iodomethane;oxido formate
PubChem CID159754558
Molecular FormulaC15H15Br2IK2N2O9
Molecular Weight732.20 g/mol
Exact Mass729.75
IUPAC Namedipotassium;1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol;hydride;iodomethane;oxido formate
SMILESCI.COc1c(Br)cccc1[N+](=O)[O-].O=CO[O-].O=[N+]([O-])c1cccc(Br)c1O.[H-].[K+].[K+]
InChIInChI=1S/C7H6BrNO3.C6H4BrNO3.CH3I.CH2O3.2K.H/c1-12-7-5(8)3-2-4-6(7)9(10)11;7-4-2-1-3-5(6(4)9)8(10)11;1-2;2-1-4-3;;;/h2-4H,1H3;1-3,9H;1H3;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyYCVQSKOXUJZVTO-UHFFFAOYSA-M
XLogP-1.96
TPSA165.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.20
LogP ≤ 5-1.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 dipotassium;1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol;hydride;iodomethane;oxido formate?
The IUPAC name of dipotassium;1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol;hydride;iodomethane;oxido formate (CID 159754558) is dipotassium;1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol;hydride;iodomethane;oxido formate.
What is the SMILES notation for dipotassium;1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol;hydride;iodomethane;oxido formate?
The canonical SMILES for dipotassium;1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol;hydride;iodomethane;oxido formate is CI.COc1c(Br)cccc1[N+](=O)[O-].O=CO[O-].O=[N+]([O-])c1cccc(Br)c1O.[H-].[K+].[K+].
What is the InChIKey of dipotassium;1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol;hydride;iodomethane;oxido formate?
The InChIKey is YCVQSKOXUJZVTO-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6BrNO3.C6H4BrNO3.CH3I.CH2O3.2K.H/c1-12-7-5(8)3-2-4-6(7)9(10)11;7-4-2-1-3-5(6(4)9)8(10)11;1-2;2-1-4-3;;;/h2-4H,1H3;1-3,9H;1H3;1,3H;;;/q;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol;hydride;iodomethane;oxido formate?
dipotassium;1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol;hydride;iodomethane;oxido formate has a molecular weight of 732.20 g/mol, XLogP of -1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol;hydride;iodomethane;oxido formate is sourced from PubChem (CID 159754558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).