5-methyl-2-[(4-nitrophenyl)methyl]-1-oxidopyrimidin-1-ium

C12H11N3O3 — CID 86198941

IUPAC5-methyl-2-[(4-nitrophenyl)methyl]-1-oxidopyrimidin-1-ium
SMILESCc1cnc(Cc2ccc([N+](=O)[O-])cc2)[n+]([O-])c1
InChIInChI=1S/C12H11N3O3/c1-9-7-13-12(14(16)8-9)6-10-2-4-11(5-3-10)15(17)18/h2-5,7-8H,6H2,1H3
InChIKeyYBTIULCPJZIUGY-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.52
Rot. Bonds3

About 5-methyl-2-[(4-nitrophenyl)methyl]-1-oxidopyrimidin-1-ium

5-methyl-2-[(4-nitrophenyl)methyl]-1-oxidopyrimidin-1-ium (PubChem CID 86198941) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 5-methyl-2-[(4-nitrophenyl)methyl]-1-oxidopyrimidin-1-ium.

Molecular Properties

Compound Name5-methyl-2-[(4-nitrophenyl)methyl]-1-oxidopyrimidin-1-ium
PubChem CID86198941
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name5-methyl-2-[(4-nitrophenyl)methyl]-1-oxidopyrimidin-1-ium
SMILESCc1cnc(Cc2ccc([N+](=O)[O-])cc2)[n+]([O-])c1
InChIInChI=1S/C12H11N3O3/c1-9-7-13-12(14(16)8-9)6-10-2-4-11(5-3-10)15(17)18/h2-5,7-8H,6H2,1H3
InChIKeyYBTIULCPJZIUGY-UHFFFAOYSA-N
XLogP1.52
TPSA82.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-5-[(4-nitrophenyl)methyl]-1H-imidazole
CID 90695997
2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole
CID 59106721
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
azane;1-ethyl-4-nitrobenzene
CID 19043225
2-[(4-nitrophenyl)methyl]pyrazine
CID 24786564
5-methyl-N-[4-(4-nitrophenyl)butyl]pyrimidin-2-amine
CID 133418155
2-[(4-nitrophenyl)methyl]-1H-imidazole;hydrochloride
CID 131874324
[4-[(4-nitrophenyl)methyl]phenyl]methanol
CID 118428999
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene
CID 4247940
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene
CID 800082

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(4-nitrophenyl)methyl]-1-oxidopyrimidin-1-ium?
The IUPAC name of 5-methyl-2-[(4-nitrophenyl)methyl]-1-oxidopyrimidin-1-ium (CID 86198941) is 5-methyl-2-[(4-nitrophenyl)methyl]-1-oxidopyrimidin-1-ium.
What is the SMILES notation for 5-methyl-2-[(4-nitrophenyl)methyl]-1-oxidopyrimidin-1-ium?
The canonical SMILES for 5-methyl-2-[(4-nitrophenyl)methyl]-1-oxidopyrimidin-1-ium is Cc1cnc(Cc2ccc([N+](=O)[O-])cc2)[n+]([O-])c1.
What is the InChIKey of 5-methyl-2-[(4-nitrophenyl)methyl]-1-oxidopyrimidin-1-ium?
The InChIKey is YBTIULCPJZIUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-9-7-13-12(14(16)8-9)6-10-2-4-11(5-3-10)15(17)18/h2-5,7-8H,6H2,1H3.
What are the key properties of 5-methyl-2-[(4-nitrophenyl)methyl]-1-oxidopyrimidin-1-ium?
5-methyl-2-[(4-nitrophenyl)methyl]-1-oxidopyrimidin-1-ium has a molecular weight of 245.24 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(4-nitrophenyl)methyl]-1-oxidopyrimidin-1-ium is sourced from PubChem (CID 86198941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).