(4-nitrophenyl)-(3-nitro-4-pyridin-1-ium-1-ylphenyl)methanone

C18H12N3O5+ — CID 4915822

IUPAC(4-nitrophenyl)-(3-nitro-4-pyridin-1-ium-1-ylphenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)c1ccc(-[n+]2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H12N3O5/c22-18(13-4-7-15(8-5-13)20(23)24)14-6-9-16(17(12-14)21(25)26)19-10-2-1-3-11-19/h1-12H/q+1
InChIKeyNEKQVAQDJBPPCU-UHFFFAOYSA-N
MW350.31 g/mol
LogP3.01
Rot. Bonds5

About (4-nitrophenyl)-(3-nitro-4-pyridin-1-ium-1-ylphenyl)methanone

(4-nitrophenyl)-(3-nitro-4-pyridin-1-ium-1-ylphenyl)methanone (PubChem CID 4915822) has the molecular formula C18H12N3O5+ and a molecular weight of 350.31 g/mol. Its IUPAC name is (4-nitrophenyl)-(3-nitro-4-pyridin-1-ium-1-ylphenyl)methanone.

Molecular Properties

Compound Name(4-nitrophenyl)-(3-nitro-4-pyridin-1-ium-1-ylphenyl)methanone
PubChem CID4915822
Molecular FormulaC18H12N3O5+
Molecular Weight350.31 g/mol
Exact Mass350.08
IUPAC Name(4-nitrophenyl)-(3-nitro-4-pyridin-1-ium-1-ylphenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)c1ccc(-[n+]2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H12N3O5/c22-18(13-4-7-15(8-5-13)20(23)24)14-6-9-16(17(12-14)21(25)26)19-10-2-1-3-11-19/h1-12H/q+1
InChIKeyNEKQVAQDJBPPCU-UHFFFAOYSA-N
XLogP3.01
TPSA107.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-(3-nitro-4-pyridin-1-ium-1-ylphenyl)methanone?
The IUPAC name of (4-nitrophenyl)-(3-nitro-4-pyridin-1-ium-1-ylphenyl)methanone (CID 4915822) is (4-nitrophenyl)-(3-nitro-4-pyridin-1-ium-1-ylphenyl)methanone.
What is the SMILES notation for (4-nitrophenyl)-(3-nitro-4-pyridin-1-ium-1-ylphenyl)methanone?
The canonical SMILES for (4-nitrophenyl)-(3-nitro-4-pyridin-1-ium-1-ylphenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)c1ccc(-[n+]2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of (4-nitrophenyl)-(3-nitro-4-pyridin-1-ium-1-ylphenyl)methanone?
The InChIKey is NEKQVAQDJBPPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N3O5/c22-18(13-4-7-15(8-5-13)20(23)24)14-6-9-16(17(12-14)21(25)26)19-10-2-1-3-11-19/h1-12H/q+1.
What are the key properties of (4-nitrophenyl)-(3-nitro-4-pyridin-1-ium-1-ylphenyl)methanone?
(4-nitrophenyl)-(3-nitro-4-pyridin-1-ium-1-ylphenyl)methanone has a molecular weight of 350.31 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-(3-nitro-4-pyridin-1-ium-1-ylphenyl)methanone is sourced from PubChem (CID 4915822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).