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

C11H9N3O3 — CID 39869782

IUPAC6-methyl-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium
SMILESCc1ccnc(-c2cccc([N+](=O)[O-])c2)[n+]1[O-]
InChIInChI=1S/C11H9N3O3/c1-8-5-6-12-11(13(8)15)9-3-2-4-10(7-9)14(16)17/h2-7H,1H3
InChIKeyOQSQIMJVHWOCMG-UHFFFAOYSA-N
MW231.21 g/mol
LogP1.60
Rot. Bonds2

About 6-methyl-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium

6-methyl-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium (PubChem CID 39869782) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is 6-methyl-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium.

Molecular Properties

Compound Name6-methyl-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium
PubChem CID39869782
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Name6-methyl-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium
SMILESCc1ccnc(-c2cccc([N+](=O)[O-])c2)[n+]1[O-]
InChIInChI=1S/C11H9N3O3/c1-8-5-6-12-11(13(8)15)9-3-2-4-10(7-9)14(16)17/h2-7H,1H3
InChIKeyOQSQIMJVHWOCMG-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

5-methyl-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium
CID 86201519
2-(3-nitrophenyl)-1-oxido-6-[2-(4-propoxyphenyl)ethenyl]pyrimidin-1-ium
CID 74675740
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
6-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium
CID 52582908
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
1-methyl-3-nitrobenzene chloride
CID 20509973
nitric acid;4-(3-nitrophenyl)pyridine
CID 71334650
bis[2-(3-nitrophenyl)-4-pyridinyl]methanone
CID 141011336
formic acid;1-nitro-3-phenylbenzene
CID 158057338
N-ethyl-2-(3-nitrophenyl)pyridin-4-amine
CID 102824677
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
1-methyl-3-nitrobenzene
CID 7422

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium?
The IUPAC name of 6-methyl-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium (CID 39869782) is 6-methyl-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium.
What is the SMILES notation for 6-methyl-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium?
The canonical SMILES for 6-methyl-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium is Cc1ccnc(-c2cccc([N+](=O)[O-])c2)[n+]1[O-].
What is the InChIKey of 6-methyl-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium?
The InChIKey is OQSQIMJVHWOCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3/c1-8-5-6-12-11(13(8)15)9-3-2-4-10(7-9)14(16)17/h2-7H,1H3.
What are the key properties of 6-methyl-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium?
6-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 6-methyl-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium is sourced from PubChem (CID 39869782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).