5-methyl-2-[6-(5-methyl-4-nitro-1-oxidopyridin-1-ium-2-yl)-2-pyridinyl]-4-nitro-1-oxidopyridin-1-ium

C17H13N5O6 — CID 59053014

IUPAC5-methyl-2-[6-(5-methyl-4-nitro-1-oxidopyridin-1-ium-2-yl)-2-pyridinyl]-4-nitro-1-oxidopyridin-1-ium
SMILESCc1c[n+]([O-])c(-c2cccc(-c3cc([N+](=O)[O-])c(C)c[n+]3[O-])n2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13N5O6/c1-10-8-19(23)16(6-14(10)21(25)26)12-4-3-5-13(18-12)17-7-15(22(27)28)11(2)9-20(17)24/h3-9H,1-2H3
InChIKeyPMSYKGIVPKXVBR-UHFFFAOYSA-N
MW383.32 g/mol
LogP2.12
Rot. Bonds4

About 5-methyl-2-[6-(5-methyl-4-nitro-1-oxidopyridin-1-ium-2-yl)-2-pyridinyl]-4-nitro-1-oxidopyridin-1-ium

5-methyl-2-[6-(5-methyl-4-nitro-1-oxidopyridin-1-ium-2-yl)-2-pyridinyl]-4-nitro-1-oxidopyridin-1-ium (PubChem CID 59053014) has the molecular formula C17H13N5O6 and a molecular weight of 383.32 g/mol. Its IUPAC name is 5-methyl-2-[6-(5-methyl-4-nitro-1-oxidopyridin-1-ium-2-yl)-2-pyridinyl]-4-nitro-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name5-methyl-2-[6-(5-methyl-4-nitro-1-oxidopyridin-1-ium-2-yl)-2-pyridinyl]-4-nitro-1-oxidopyridin-1-ium
PubChem CID59053014
Molecular FormulaC17H13N5O6
Molecular Weight383.32 g/mol
Exact Mass383.09
IUPAC Name5-methyl-2-[6-(5-methyl-4-nitro-1-oxidopyridin-1-ium-2-yl)-2-pyridinyl]-4-nitro-1-oxidopyridin-1-ium
SMILESCc1c[n+]([O-])c(-c2cccc(-c3cc([N+](=O)[O-])c(C)c[n+]3[O-])n2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13N5O6/c1-10-8-19(23)16(6-14(10)21(25)26)12-4-3-5-13(18-12)17-7-15(22(27)28)11(2)9-20(17)24/h3-9H,1-2H3
InChIKeyPMSYKGIVPKXVBR-UHFFFAOYSA-N
XLogP2.12
TPSA153.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'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

2-[(2,4-Dinitrophenyl)methyl]pyridine
CID 70854
3-Methyl-4-nitroquinoline N-oxide
CID 26446
Pyridine, 2-((4-nitrophenyl)methyl)-
CID 69292
2-(3-Nitrophenyl)pyridine
CID 459555
2-(4-Nitrophenyl)pyridine
CID 459556
6-Phenyl-8-(3-nitrophenyl)-1,7-naphthyridine
CID 10711281
2,5-Dipyridin-2-ylpyridine
CID 4580671
4-nitro-N-[[6-[(4-nitroanilino)methyl]-3-pyridinyl]methyl]aniline
CID 155536174
4-Nitro-2,2'-bipyridine-N-oxide
CID 3331282
1-[(2-Nitrophenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine
CID 2902952
6-Allyl-8-(3-nitro-phenyl)-[1,7]naphthyridine
CID 10661230
8-(3-Nitro-phenyl)-6-pyridin-3-yl-[1,7]naphthyridine
CID 10664015

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[6-(5-methyl-4-nitro-1-oxidopyridin-1-ium-2-yl)-2-pyridinyl]-4-nitro-1-oxidopyridin-1-ium?
The IUPAC name of 5-methyl-2-[6-(5-methyl-4-nitro-1-oxidopyridin-1-ium-2-yl)-2-pyridinyl]-4-nitro-1-oxidopyridin-1-ium (CID 59053014) is 5-methyl-2-[6-(5-methyl-4-nitro-1-oxidopyridin-1-ium-2-yl)-2-pyridinyl]-4-nitro-1-oxidopyridin-1-ium.
What is the SMILES notation for 5-methyl-2-[6-(5-methyl-4-nitro-1-oxidopyridin-1-ium-2-yl)-2-pyridinyl]-4-nitro-1-oxidopyridin-1-ium?
The canonical SMILES for 5-methyl-2-[6-(5-methyl-4-nitro-1-oxidopyridin-1-ium-2-yl)-2-pyridinyl]-4-nitro-1-oxidopyridin-1-ium is Cc1c[n+]([O-])c(-c2cccc(-c3cc([N+](=O)[O-])c(C)c[n+]3[O-])n2)cc1[N+](=O)[O-].
What is the InChIKey of 5-methyl-2-[6-(5-methyl-4-nitro-1-oxidopyridin-1-ium-2-yl)-2-pyridinyl]-4-nitro-1-oxidopyridin-1-ium?
The InChIKey is PMSYKGIVPKXVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O6/c1-10-8-19(23)16(6-14(10)21(25)26)12-4-3-5-13(18-12)17-7-15(22(27)28)11(2)9-20(17)24/h3-9H,1-2H3.
What are the key properties of 5-methyl-2-[6-(5-methyl-4-nitro-1-oxidopyridin-1-ium-2-yl)-2-pyridinyl]-4-nitro-1-oxidopyridin-1-ium?
5-methyl-2-[6-(5-methyl-4-nitro-1-oxidopyridin-1-ium-2-yl)-2-pyridinyl]-4-nitro-1-oxidopyridin-1-ium has a molecular weight of 383.32 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[6-(5-methyl-4-nitro-1-oxidopyridin-1-ium-2-yl)-2-pyridinyl]-4-nitro-1-oxidopyridin-1-ium is sourced from PubChem (CID 59053014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).