3-[1-(4-methyl-2-nitrophenyl)pyridin-1-ium-4-yl]imidazolidine-2,4-dione

C15H13N4O4+ — CID 54453884

IUPAC3-[1-(4-methyl-2-nitrophenyl)pyridin-1-ium-4-yl]imidazolidine-2,4-dione
SMILESCc1ccc(-[n+]2ccc(N3C(=O)CNC3=O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12N4O4/c1-10-2-3-12(13(8-10)19(22)23)17-6-4-11(5-7-17)18-14(20)9-16-15(18)21/h2-8H,9H2,1H3/p+1
InChIKeyHLLRENJDUTVRIE-UHFFFAOYSA-O
MW313.29 g/mol
LogP1.24
Rot. Bonds3

About 3-[1-(4-methyl-2-nitrophenyl)pyridin-1-ium-4-yl]imidazolidine-2,4-dione

3-[1-(4-methyl-2-nitrophenyl)pyridin-1-ium-4-yl]imidazolidine-2,4-dione (PubChem CID 54453884) has the molecular formula C15H13N4O4+ and a molecular weight of 313.29 g/mol. Its IUPAC name is 3-[1-(4-methyl-2-nitrophenyl)pyridin-1-ium-4-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[1-(4-methyl-2-nitrophenyl)pyridin-1-ium-4-yl]imidazolidine-2,4-dione
PubChem CID54453884
Molecular FormulaC15H13N4O4+
Molecular Weight313.29 g/mol
Exact Mass313.09
IUPAC Name3-[1-(4-methyl-2-nitrophenyl)pyridin-1-ium-4-yl]imidazolidine-2,4-dione
SMILESCc1ccc(-[n+]2ccc(N3C(=O)CNC3=O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12N4O4/c1-10-2-3-12(13(8-10)19(22)23)17-6-4-11(5-7-17)18-14(20)9-16-15(18)21/h2-8H,9H2,1H3/p+1
InChIKeyHLLRENJDUTVRIE-UHFFFAOYSA-O
XLogP1.24
TPSA96.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', '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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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methyl-2-nitrophenyl)pyridin-1-ium-4-yl]imidazolidine-2,4-dione?
The IUPAC name of 3-[1-(4-methyl-2-nitrophenyl)pyridin-1-ium-4-yl]imidazolidine-2,4-dione (CID 54453884) is 3-[1-(4-methyl-2-nitrophenyl)pyridin-1-ium-4-yl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[1-(4-methyl-2-nitrophenyl)pyridin-1-ium-4-yl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[1-(4-methyl-2-nitrophenyl)pyridin-1-ium-4-yl]imidazolidine-2,4-dione is Cc1ccc(-[n+]2ccc(N3C(=O)CNC3=O)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[1-(4-methyl-2-nitrophenyl)pyridin-1-ium-4-yl]imidazolidine-2,4-dione?
The InChIKey is HLLRENJDUTVRIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H12N4O4/c1-10-2-3-12(13(8-10)19(22)23)17-6-4-11(5-7-17)18-14(20)9-16-15(18)21/h2-8H,9H2,1H3/p+1.
What are the key properties of 3-[1-(4-methyl-2-nitrophenyl)pyridin-1-ium-4-yl]imidazolidine-2,4-dione?
3-[1-(4-methyl-2-nitrophenyl)pyridin-1-ium-4-yl]imidazolidine-2,4-dione has a molecular weight of 313.29 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methyl-2-nitrophenyl)pyridin-1-ium-4-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 54453884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).