5-methyl-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium

C11H9N3O3 — CID 86201519

IUPAC5-methyl-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium
SMILESCc1cnc(-c2cccc([N+](=O)[O-])c2)[n+]([O-])c1
InChIInChI=1S/C11H9N3O3/c1-8-6-12-11(13(15)7-8)9-3-2-4-10(5-9)14(16)17/h2-7H,1H3
InChIKeyNFDDVTKUTDPVNP-UHFFFAOYSA-N
MW231.21 g/mol
LogP1.60
Rot. Bonds2

About 5-methyl-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium

5-methyl-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium (PubChem CID 86201519) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is 5-methyl-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium.

Molecular Properties

Compound Name5-methyl-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium
PubChem CID86201519
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Name5-methyl-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium
SMILESCc1cnc(-c2cccc([N+](=O)[O-])c2)[n+]([O-])c1
InChIInChI=1S/C11H9N3O3/c1-8-6-12-11(13(15)7-8)9-3-2-4-10(5-9)14(16)17/h2-7H,1H3
InChIKeyNFDDVTKUTDPVNP-UHFFFAOYSA-N
XLogP1.60
TPSA82.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 51.60
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

6-methyl-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium
CID 39869782
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
1-methyl-3-nitrobenzene
CID 7422
5-methyl-2-[(4-nitrophenyl)methyl]-1-oxidopyrimidin-1-ium
CID 86198941
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
1-methyl-3-nitrobenzene chloride
CID 20509973
azane;1-methyl-3-nitrobenzene
CID 174504430
5-methyl-4-(3-nitrophenyl)pyrimidin-2-amine
CID 10331419
1,4-dimethyl-2-(3-nitrophenyl)imidazole
CID 174565698
2-[5-(3-nitrophenyl)pyrimidin-2-yl]ethanamine
CID 135155089
2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 785031
4-(3-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium
CID 134105251

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium?
The IUPAC name of 5-methyl-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium (CID 86201519) is 5-methyl-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium.
What is the SMILES notation for 5-methyl-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium?
The canonical SMILES for 5-methyl-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium is Cc1cnc(-c2cccc([N+](=O)[O-])c2)[n+]([O-])c1.
What is the InChIKey of 5-methyl-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium?
The InChIKey is NFDDVTKUTDPVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3/c1-8-6-12-11(13(15)7-8)9-3-2-4-10(5-9)14(16)17/h2-7H,1H3.
What are the key properties of 5-methyl-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium?
5-methyl-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium has a molecular weight of 231.21 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium is sourced from PubChem (CID 86201519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).