1-[(Z)-2-(5-bromofuran-2-yl)-1-(5-nitrofuran-2-yl)ethenyl]pyridin-1-ium;perchloric acid

C15H11BrClN2O8+ — CID 126957158

IUPAC1-[(Z)-2-(5-bromofuran-2-yl)-1-(5-nitrofuran-2-yl)ethenyl]pyridin-1-ium;perchloric acid
SMILESO=[N+]([O-])c1ccc(/C(=C/c2ccc(Br)o2)[n+]2ccccc2)o1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C15H10BrN2O4.ClHO4/c16-14-6-4-11(21-14)10-12(17-8-2-1-3-9-17)13-5-7-15(22-13)18(19)20;2-1(3,4)5/h1-10H;(H,2,3,4,5)/q+1;/b12-10-;
InChIKeyYMYMNODAWBVGDW-BBJSDXRSSA-N
MW462.62 g/mol
LogP-0.25
Rot. Bonds4

About 1-[(Z)-2-(5-bromofuran-2-yl)-1-(5-nitrofuran-2-yl)ethenyl]pyridin-1-ium;perchloric acid

1-[(Z)-2-(5-bromofuran-2-yl)-1-(5-nitrofuran-2-yl)ethenyl]pyridin-1-ium;perchloric acid (PubChem CID 126957158) has the molecular formula C15H11BrClN2O8+ and a molecular weight of 462.62 g/mol. Its IUPAC name is 1-[(Z)-2-(5-bromofuran-2-yl)-1-(5-nitrofuran-2-yl)ethenyl]pyridin-1-ium;perchloric acid.

Molecular Properties

Compound Name1-[(Z)-2-(5-bromofuran-2-yl)-1-(5-nitrofuran-2-yl)ethenyl]pyridin-1-ium;perchloric acid
PubChem CID126957158
Molecular FormulaC15H11BrClN2O8+
Molecular Weight462.62 g/mol
Exact Mass460.94
IUPAC Name1-[(Z)-2-(5-bromofuran-2-yl)-1-(5-nitrofuran-2-yl)ethenyl]pyridin-1-ium;perchloric acid
SMILESO=[N+]([O-])c1ccc(/C(=C/c2ccc(Br)o2)[n+]2ccccc2)o1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C15H10BrN2O4.ClHO4/c16-14-6-4-11(21-14)10-12(17-8-2-1-3-9-17)13-5-7-15(22-13)18(19)20;2-1(3,4)5/h1-10H;(H,2,3,4,5)/q+1;/b12-10-;
InChIKeyYMYMNODAWBVGDW-BBJSDXRSSA-N
XLogP-0.25
TPSA162.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-2-(5-bromofuran-2-yl)-1-(5-nitrofuran-2-yl)ethenyl]pyridin-1-ium perchlorate
CID 45043415
1-[(Z)-1-(5-nitrofuran-2-yl)-2-(4-nitrophenyl)ethenyl]pyridin-1-ium;perchloric acid
CID 126957161
2-[(E)-2-(benzenesulfonyl)-2-(5-nitrofuran-2-yl)ethenyl]-5-nitrofuran
CID 6382273
5-nitrofuran-2-carboxylic acid;hydrochloride
CID 67281310
2-bromo-1-(5-nitrofuran-2-yl)ethanone
CID 11241786
(Z)-2-methyl-3-(5-nitrofuran-2-yl)prop-2-enoate
CID 6934520
2-(1-bromoethenyl)-5-nitrofuran
CID 151316917
(E)-2-[(5-nitrofuran-2-carbonyl)amino]-3-(5-phenylfuran-2-yl)prop-2-enoic acid
CID 22148599
5-nitro-N-(2-phenylphenyl)furan-2-carboxamide
CID 23829547
methyl (E)-3-(5-nitrofuran-2-yl)-2-phenylprop-2-enoate
CID 20519566
2-[(Z)-2-bromoethenyl]-5-nitrofuran
CID 6081936
bis(5-nitrofuran-2-carboxylate);oxygen(2-);vanadium(4+)
CID 71731103

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-(5-bromofuran-2-yl)-1-(5-nitrofuran-2-yl)ethenyl]pyridin-1-ium;perchloric acid?
The IUPAC name of 1-[(Z)-2-(5-bromofuran-2-yl)-1-(5-nitrofuran-2-yl)ethenyl]pyridin-1-ium;perchloric acid (CID 126957158) is 1-[(Z)-2-(5-bromofuran-2-yl)-1-(5-nitrofuran-2-yl)ethenyl]pyridin-1-ium;perchloric acid.
What is the SMILES notation for 1-[(Z)-2-(5-bromofuran-2-yl)-1-(5-nitrofuran-2-yl)ethenyl]pyridin-1-ium;perchloric acid?
The canonical SMILES for 1-[(Z)-2-(5-bromofuran-2-yl)-1-(5-nitrofuran-2-yl)ethenyl]pyridin-1-ium;perchloric acid is O=[N+]([O-])c1ccc(/C(=C/c2ccc(Br)o2)[n+]2ccccc2)o1.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of 1-[(Z)-2-(5-bromofuran-2-yl)-1-(5-nitrofuran-2-yl)ethenyl]pyridin-1-ium;perchloric acid?
The InChIKey is YMYMNODAWBVGDW-BBJSDXRSSA-N. The full InChI is InChI=1S/C15H10BrN2O4.ClHO4/c16-14-6-4-11(21-14)10-12(17-8-2-1-3-9-17)13-5-7-15(22-13)18(19)20;2-1(3,4)5/h1-10H;(H,2,3,4,5)/q+1;/b12-10-;.
What are the key properties of 1-[(Z)-2-(5-bromofuran-2-yl)-1-(5-nitrofuran-2-yl)ethenyl]pyridin-1-ium;perchloric acid?
1-[(Z)-2-(5-bromofuran-2-yl)-1-(5-nitrofuran-2-yl)ethenyl]pyridin-1-ium;perchloric acid has a molecular weight of 462.62 g/mol, XLogP of -0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-(5-bromofuran-2-yl)-1-(5-nitrofuran-2-yl)ethenyl]pyridin-1-ium;perchloric acid is sourced from PubChem (CID 126957158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).