5-methyl-3-nitro-4-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]pyrrolidin-2-one

C17H17N4O5+ — CID 45142295

IUPAC5-methyl-3-nitro-4-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]pyrrolidin-2-one
SMILESCC1NC(=O)C([N+](=O)[O-])C1[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H16N4O5/c1-11-15(16(21(25)26)17(22)18-11)19-8-6-13(7-9-19)10-12-2-4-14(5-3-12)20(23)24/h2-9,11,15-16H,10H2,1H3/p+1
InChIKeyLYDDVQPCJAEVAP-UHFFFAOYSA-O
MW357.35 g/mol
LogP1.18
Rot. Bonds5

About 5-methyl-3-nitro-4-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]pyrrolidin-2-one

5-methyl-3-nitro-4-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]pyrrolidin-2-one (PubChem CID 45142295) has the molecular formula C17H17N4O5+ and a molecular weight of 357.35 g/mol. Its IUPAC name is 5-methyl-3-nitro-4-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-methyl-3-nitro-4-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]pyrrolidin-2-one
PubChem CID45142295
Molecular FormulaC17H17N4O5+
Molecular Weight357.35 g/mol
Exact Mass357.12
IUPAC Name5-methyl-3-nitro-4-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]pyrrolidin-2-one
SMILESCC1NC(=O)C([N+](=O)[O-])C1[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H16N4O5/c1-11-15(16(21(25)26)17(22)18-11)19-8-6-13(7-9-19)10-12-2-4-14(5-3-12)20(23)24/h2-9,11,15-16H,10H2,1H3/p+1
InChIKeyLYDDVQPCJAEVAP-UHFFFAOYSA-O
XLogP1.18
TPSA119.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 51.18
H-Bond Donors ≤ 51
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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Related Compounds

1,4-bis[(4-nitrophenyl)methyl]pyridin-1-ium
CID 4610547
[4-[(4-nitrophenyl)methyl]phenyl]methanol
CID 118428999
azane;1-ethyl-4-nitrobenzene
CID 19043225
1-[[(S)-methylsulfinyl]methyl]-4-nitrobenzene
CID 135075556
4-ethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium
CID 8857638
6-[(4-nitrophenyl)methyl]-3,4a-dihydroimidazo[4,5-d]triazin-4-one
CID 135737408
ethane;1-nitro-4-propylbenzene
CID 123575523
1-[(3,4-dichlorophenyl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium
CID 78788376
5-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 12830996
ethane;1-ethyl-4-nitrobenzene;iodomethane;methane;4-[(4-methylphenyl)methyl]aniline;1,4-xylene
CID 160675425
2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]ethyl hydrogen sulfate
CID 2780832
3-[(4-nitrophenyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 135489804

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-nitro-4-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]pyrrolidin-2-one?
The IUPAC name of 5-methyl-3-nitro-4-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]pyrrolidin-2-one (CID 45142295) is 5-methyl-3-nitro-4-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 5-methyl-3-nitro-4-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]pyrrolidin-2-one?
The canonical SMILES for 5-methyl-3-nitro-4-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]pyrrolidin-2-one is CC1NC(=O)C([N+](=O)[O-])C1[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 5-methyl-3-nitro-4-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]pyrrolidin-2-one?
The InChIKey is LYDDVQPCJAEVAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16N4O5/c1-11-15(16(21(25)26)17(22)18-11)19-8-6-13(7-9-19)10-12-2-4-14(5-3-12)20(23)24/h2-9,11,15-16H,10H2,1H3/p+1.
What are the key properties of 5-methyl-3-nitro-4-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]pyrrolidin-2-one?
5-methyl-3-nitro-4-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]pyrrolidin-2-one has a molecular weight of 357.35 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-nitro-4-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 45142295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).