5-[(4-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]oxolane-2-carboxylic acid

C12H14N2O6 — CID 79356052

IUPAC5-[(4-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]oxolane-2-carboxylic acid
SMILESCc1cc(=O)n(CC2CCC(C(=O)O)O2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O6/c1-7-4-11(15)13(6-9(7)14(18)19)5-8-2-3-10(20-8)12(16)17/h4,6,8,10H,2-3,5H2,1H3,(H,16,17)
InChIKeyBGHMAQAZVGVUQG-UHFFFAOYSA-N
MW282.25 g/mol
LogP0.70
Rot. Bonds4

About 5-[(4-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]oxolane-2-carboxylic acid

5-[(4-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]oxolane-2-carboxylic acid (PubChem CID 79356052) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 5-[(4-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]oxolane-2-carboxylic acid
PubChem CID79356052
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name5-[(4-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]oxolane-2-carboxylic acid
SMILESCc1cc(=O)n(CC2CCC(C(=O)O)O2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O6/c1-7-4-11(15)13(6-9(7)14(18)19)5-8-2-3-10(20-8)12(16)17/h4,6,8,10H,2-3,5H2,1H3,(H,16,17)
InChIKeyBGHMAQAZVGVUQG-UHFFFAOYSA-N
XLogP0.70
TPSA111.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-(4-hydroxybutyl)-4-methyl-5-nitropyridin-2-one
CID 79356265
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]oxolane-2-carboxylic acid
CID 62299599
1-(2-chloroethyl)-4-methyl-5-nitropyridin-2-one
CID 79355843
5-[(2-methyl-3-nitrophenoxy)methyl]oxolane-2-carboxylic acid
CID 62299765
5-[(3-methyl-4-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102688379
5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]oxolane-2-carboxylic acid
CID 79180651
3-(4-methyl-5-nitro-2-oxo-1-pyridinyl)propanethioamide
CID 82147264
1-[(6-amino-3-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one
CID 79355034
4-methyl-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-2-one
CID 103072687
5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]oxolane-2-carboxylic acid
CID 62299764
5-[(4-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carbohydrazide
CID 79351546
5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]oxolane-2-carboxylic acid
CID 62299952

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(4-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]oxolane-2-carboxylic acid (CID 79356052) is 5-[(4-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(4-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(4-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]oxolane-2-carboxylic acid is Cc1cc(=O)n(CC2CCC(C(=O)O)O2)cc1[N+](=O)[O-].
What is the InChIKey of 5-[(4-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]oxolane-2-carboxylic acid?
The InChIKey is BGHMAQAZVGVUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-7-4-11(15)13(6-9(7)14(18)19)5-8-2-3-10(20-8)12(16)17/h4,6,8,10H,2-3,5H2,1H3,(H,16,17).
What are the key properties of 5-[(4-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]oxolane-2-carboxylic acid?
5-[(4-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]oxolane-2-carboxylic acid has a molecular weight of 282.25 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 79356052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).