1-[(Z)-1-(5-nitrofuran-2-yl)-2-(4-nitrophenyl)ethenyl]pyridin-1-ium;perchloric acid

C17H13ClN3O9+ — CID 126957161

IUPAC1-[(Z)-1-(5-nitrofuran-2-yl)-2-(4-nitrophenyl)ethenyl]pyridin-1-ium;perchloric acid
SMILESO=[N+]([O-])c1ccc(/C=C(/c2ccc([N+](=O)[O-])o2)[n+]2ccccc2)cc1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C17H12N3O5.ClHO4/c21-19(22)14-6-4-13(5-7-14)12-15(18-10-2-1-3-11-18)16-8-9-17(25-16)20(23)24;2-1(3,4)5/h1-12H;(H,2,3,4,5)/q+1;/b15-12-;
InChIKeyCJIASHLKWIMGKG-OBBOLZQKSA-N
MW438.76 g/mol
LogP-0.69
Rot. Bonds5

About 1-[(Z)-1-(5-nitrofuran-2-yl)-2-(4-nitrophenyl)ethenyl]pyridin-1-ium;perchloric acid

1-[(Z)-1-(5-nitrofuran-2-yl)-2-(4-nitrophenyl)ethenyl]pyridin-1-ium;perchloric acid (PubChem CID 126957161) has the molecular formula C17H13ClN3O9+ and a molecular weight of 438.76 g/mol. Its IUPAC name is 1-[(Z)-1-(5-nitrofuran-2-yl)-2-(4-nitrophenyl)ethenyl]pyridin-1-ium;perchloric acid.

Molecular Properties

Compound Name1-[(Z)-1-(5-nitrofuran-2-yl)-2-(4-nitrophenyl)ethenyl]pyridin-1-ium;perchloric acid
PubChem CID126957161
Molecular FormulaC17H13ClN3O9+
Molecular Weight438.76 g/mol
Exact Mass438.03
IUPAC Name1-[(Z)-1-(5-nitrofuran-2-yl)-2-(4-nitrophenyl)ethenyl]pyridin-1-ium;perchloric acid
SMILESO=[N+]([O-])c1ccc(/C=C(/c2ccc([N+](=O)[O-])o2)[n+]2ccccc2)cc1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C17H12N3O5.ClHO4/c21-19(22)14-6-4-13(5-7-14)12-15(18-10-2-1-3-11-18)16-8-9-17(25-16)20(23)24;2-1(3,4)5/h1-12H;(H,2,3,4,5)/q+1;/b15-12-;
InChIKeyCJIASHLKWIMGKG-OBBOLZQKSA-N
XLogP-0.69
TPSA192.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.76
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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;perchloric acid
CID 126957158
1-[(Z)-2-(5-bromofuran-2-yl)-1-(5-nitrofuran-2-yl)ethenyl]pyridin-1-ium perchlorate
CID 45043415
5-nitrofuran-2-carboxylic acid;hydrochloride
CID 67281310
[2-(4-nitrophenyl)-1-phosphonoethenyl]phosphonic acid
CID 23271390
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid
CID 5328789
4-nitro-N-[1-(5-nitrofuran-2-yl)ethylideneamino]aniline
CID 2831871
(Z)-3-(4-nitrophenyl)-2-sulfanylprop-2-enoic acid
CID 66488736
2-bromo-1-(5-nitrofuran-2-yl)ethanone
CID 11241786
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
4-nitroaniline;perchloric acid
CID 86177986
dideuterio-(4-nitrophenyl)methanol
CID 10241023
5-[(Z)-2-(benzenesulfonyl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzodioxole
CID 171976500

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-(5-nitrofuran-2-yl)-2-(4-nitrophenyl)ethenyl]pyridin-1-ium;perchloric acid?
The IUPAC name of 1-[(Z)-1-(5-nitrofuran-2-yl)-2-(4-nitrophenyl)ethenyl]pyridin-1-ium;perchloric acid (CID 126957161) is 1-[(Z)-1-(5-nitrofuran-2-yl)-2-(4-nitrophenyl)ethenyl]pyridin-1-ium;perchloric acid.
What is the SMILES notation for 1-[(Z)-1-(5-nitrofuran-2-yl)-2-(4-nitrophenyl)ethenyl]pyridin-1-ium;perchloric acid?
The canonical SMILES for 1-[(Z)-1-(5-nitrofuran-2-yl)-2-(4-nitrophenyl)ethenyl]pyridin-1-ium;perchloric acid is O=[N+]([O-])c1ccc(/C=C(/c2ccc([N+](=O)[O-])o2)[n+]2ccccc2)cc1.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of 1-[(Z)-1-(5-nitrofuran-2-yl)-2-(4-nitrophenyl)ethenyl]pyridin-1-ium;perchloric acid?
The InChIKey is CJIASHLKWIMGKG-OBBOLZQKSA-N. The full InChI is InChI=1S/C17H12N3O5.ClHO4/c21-19(22)14-6-4-13(5-7-14)12-15(18-10-2-1-3-11-18)16-8-9-17(25-16)20(23)24;2-1(3,4)5/h1-12H;(H,2,3,4,5)/q+1;/b15-12-;.
What are the key properties of 1-[(Z)-1-(5-nitrofuran-2-yl)-2-(4-nitrophenyl)ethenyl]pyridin-1-ium;perchloric acid?
1-[(Z)-1-(5-nitrofuran-2-yl)-2-(4-nitrophenyl)ethenyl]pyridin-1-ium;perchloric acid has a molecular weight of 438.76 g/mol, XLogP of -0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-(5-nitrofuran-2-yl)-2-(4-nitrophenyl)ethenyl]pyridin-1-ium;perchloric acid is sourced from PubChem (CID 126957161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).