3,5-dinitro-1-[(3-nitrophenyl)methyl]pyridin-4-one

C12H8N4O7 — CID 125114610

IUPAC3,5-dinitro-1-[(3-nitrophenyl)methyl]pyridin-4-one
SMILESO=c1c([N+](=O)[O-])cn(Cc2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H8N4O7/c17-12-10(15(20)21)6-13(7-11(12)16(22)23)5-8-2-1-3-9(4-8)14(18)19/h1-4,6-7H,5H2
InChIKeyJSJPRDNPFGSJEN-UHFFFAOYSA-N
MW320.22 g/mol
LogP1.62
Rot. Bonds5

About 3,5-dinitro-1-[(3-nitrophenyl)methyl]pyridin-4-one

3,5-dinitro-1-[(3-nitrophenyl)methyl]pyridin-4-one (PubChem CID 125114610) has the molecular formula C12H8N4O7 and a molecular weight of 320.22 g/mol. Its IUPAC name is 3,5-dinitro-1-[(3-nitrophenyl)methyl]pyridin-4-one.

Molecular Properties

Compound Name3,5-dinitro-1-[(3-nitrophenyl)methyl]pyridin-4-one
PubChem CID125114610
Molecular FormulaC12H8N4O7
Molecular Weight320.22 g/mol
Exact Mass320.04
IUPAC Name3,5-dinitro-1-[(3-nitrophenyl)methyl]pyridin-4-one
SMILESO=c1c([N+](=O)[O-])cn(Cc2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H8N4O7/c17-12-10(15(20)21)6-13(7-11(12)16(22)23)5-8-2-1-3-9(4-8)14(18)19/h1-4,6-7H,5H2
InChIKeyJSJPRDNPFGSJEN-UHFFFAOYSA-N
XLogP1.62
TPSA151.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 51.62
H-Bond Donors ≤ 50
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'}

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Related Compounds

1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol
CID 90709675
5-fluoro-1-[(3-nitrophenyl)methyl]pyrimidine-2,4-dione
CID 91623257
sodium 2-(3-nitrophenyl)acetate
CID 20571503
5-nitro-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 34349709
4-[(3-nitrophenyl)methyl]-1H-tetrazol-5-one
CID 150670367
1-[(3-nitrophenyl)methyl]pyrrole-2-carbonitrile
CID 114652578
1-[(2-amino-4-pyridinyl)methyl]-3-bromo-5-nitropyridin-4-one
CID 103962092
1-(2-iodoethyl)-3-nitrobenzene
CID 53237888
N-methyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 79109371
1-[(3-nitrophenyl)methyl]tetrazol-5-amine
CID 777340
3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-nitrophenyl)methyl]pyrrolidine-2,5-dione
CID 71984730
(3S)-3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-nitrophenyl)methyl]pyrrolidine-2,5-dione
CID 98346250

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-1-[(3-nitrophenyl)methyl]pyridin-4-one?
The IUPAC name of 3,5-dinitro-1-[(3-nitrophenyl)methyl]pyridin-4-one (CID 125114610) is 3,5-dinitro-1-[(3-nitrophenyl)methyl]pyridin-4-one.
What is the SMILES notation for 3,5-dinitro-1-[(3-nitrophenyl)methyl]pyridin-4-one?
The canonical SMILES for 3,5-dinitro-1-[(3-nitrophenyl)methyl]pyridin-4-one is O=c1c([N+](=O)[O-])cn(Cc2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of 3,5-dinitro-1-[(3-nitrophenyl)methyl]pyridin-4-one?
The InChIKey is JSJPRDNPFGSJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O7/c17-12-10(15(20)21)6-13(7-11(12)16(22)23)5-8-2-1-3-9(4-8)14(18)19/h1-4,6-7H,5H2.
What are the key properties of 3,5-dinitro-1-[(3-nitrophenyl)methyl]pyridin-4-one?
3,5-dinitro-1-[(3-nitrophenyl)methyl]pyridin-4-one has a molecular weight of 320.22 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-1-[(3-nitrophenyl)methyl]pyridin-4-one is sourced from PubChem (CID 125114610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).