potassium 4-methyl-1-(4-nitrophenyl)-6-oxopyrimidine-5-carboxylate

C12H8KN3O5 — CID 21325513

IUPACpotassium 4-methyl-1-(4-nitrophenyl)-6-oxopyrimidine-5-carboxylate
SMILESCc1ncn(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(=O)[O-].[K+]
InChIInChI=1S/C12H9N3O5.K/c1-7-10(12(17)18)11(16)14(6-13-7)8-2-4-9(5-3-8)15(19)20;/h2-6H,1H3,(H,17,18);/q;+1/p-1
InChIKeyINEYUBCDCNSPLF-UHFFFAOYSA-M
MW313.31 g/mol
LogP-3.18
Rot. Bonds3

About potassium 4-methyl-1-(4-nitrophenyl)-6-oxopyrimidine-5-carboxylate

potassium 4-methyl-1-(4-nitrophenyl)-6-oxopyrimidine-5-carboxylate (PubChem CID 21325513) has the molecular formula C12H8KN3O5 and a molecular weight of 313.31 g/mol. Its IUPAC name is potassium 4-methyl-1-(4-nitrophenyl)-6-oxopyrimidine-5-carboxylate.

Molecular Properties

Compound Namepotassium 4-methyl-1-(4-nitrophenyl)-6-oxopyrimidine-5-carboxylate
PubChem CID21325513
Molecular FormulaC12H8KN3O5
Molecular Weight313.31 g/mol
Exact Mass313.01
IUPAC Namepotassium 4-methyl-1-(4-nitrophenyl)-6-oxopyrimidine-5-carboxylate
SMILESCc1ncn(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(=O)[O-].[K+]
InChIInChI=1S/C12H9N3O5.K/c1-7-10(12(17)18)11(16)14(6-13-7)8-2-4-9(5-3-8)15(19)20;/h2-6H,1H3,(H,17,18);/q;+1/p-1
InChIKeyINEYUBCDCNSPLF-UHFFFAOYSA-M
XLogP-3.18
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 5-3.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-amino-1-(4-nitrophenyl)imidazole-4-carboxamide
CID 141054200
3-methyl-1-(4-nitrophenyl)-1,2,4-triazole
CID 12877065
3-(4-nitrophenyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4667584
ethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate
CID 134096704
1-[2-(4,5-dimethylimidazol-1-yl)-5-nitrophenyl]ethanone
CID 62871209
[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-phenylmethanone
CID 10734536
1-(4-nitrophenyl)pyrimidin-2-one
CID 59260079
[1-(4-nitrophenyl)-6-oxopyridazin-3-yl] acetate
CID 5103852
1-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]ethanone
CID 121001716
5-hydroxy-2-methyl-4-nitro-6-(4-nitrophenyl)pyridazin-3-one
CID 110273027
(Z)-3-amino-3-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]prop-2-enenitrile
CID 100989258
2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetic acid
CID 43150045

Frequently Asked Questions

What is the IUPAC name of potassium 4-methyl-1-(4-nitrophenyl)-6-oxopyrimidine-5-carboxylate?
The IUPAC name of potassium 4-methyl-1-(4-nitrophenyl)-6-oxopyrimidine-5-carboxylate (CID 21325513) is potassium 4-methyl-1-(4-nitrophenyl)-6-oxopyrimidine-5-carboxylate.
What is the SMILES notation for potassium 4-methyl-1-(4-nitrophenyl)-6-oxopyrimidine-5-carboxylate?
The canonical SMILES for potassium 4-methyl-1-(4-nitrophenyl)-6-oxopyrimidine-5-carboxylate is Cc1ncn(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(=O)[O-].[K+].
What is the InChIKey of potassium 4-methyl-1-(4-nitrophenyl)-6-oxopyrimidine-5-carboxylate?
The InChIKey is INEYUBCDCNSPLF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9N3O5.K/c1-7-10(12(17)18)11(16)14(6-13-7)8-2-4-9(5-3-8)15(19)20;/h2-6H,1H3,(H,17,18);/q;+1/p-1.
What are the key properties of potassium 4-methyl-1-(4-nitrophenyl)-6-oxopyrimidine-5-carboxylate?
potassium 4-methyl-1-(4-nitrophenyl)-6-oxopyrimidine-5-carboxylate has a molecular weight of 313.31 g/mol, XLogP of -3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-methyl-1-(4-nitrophenyl)-6-oxopyrimidine-5-carboxylate is sourced from PubChem (CID 21325513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).