butan-2-yl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetate

C12H16N2O5 — CID 84570723

IUPACbutan-2-yl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetate
SMILESCCC(C)OC(=O)Cn1cc([N+](=O)[O-])cc(C)c1=O
InChIInChI=1S/C12H16N2O5/c1-4-9(3)19-11(15)7-13-6-10(14(17)18)5-8(2)12(13)16/h5-6,9H,4,7H2,1-3H3
InChIKeyXJVPQPMPKRMYGA-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.41
Rot. Bonds5

About butan-2-yl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetate

butan-2-yl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetate (PubChem CID 84570723) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is butan-2-yl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetate.

Molecular Properties

Compound Namebutan-2-yl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetate
PubChem CID84570723
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Namebutan-2-yl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetate
SMILESCCC(C)OC(=O)Cn1cc([N+](=O)[O-])cc(C)c1=O
InChIInChI=1S/C12H16N2O5/c1-4-9(3)19-11(15)7-13-6-10(14(17)18)5-8(2)12(13)16/h5-6,9H,4,7H2,1-3H3
InChIKeyXJVPQPMPKRMYGA-UHFFFAOYSA-N
XLogP1.41
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.41
H-Bond Donors ≤ 50
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

ethyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetate
CID 84570724
ethyl 2-(3-bromo-5-nitro-2-oxo-1-pyridinyl)acetate
CID 112699852
ethyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate
CID 84570884
methyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)butanoate
CID 84573279
3-methyl-5-nitro-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one
CID 84570882
4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 84570725
N-(2,5-dimethylphenyl)-2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetamide
CID 84572317
N-(4-tert-butylphenyl)-2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetamide
CID 84572524
butan-2-yl 2-(5-amino-2-oxo-1-pyridinyl)acetate
CID 62816019
3-methyl-5-nitro-1-(3-oxobutan-2-yl)pyridin-2-one
CID 84570624
N-(4-anilinophenyl)-2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetamide
CID 84572516
propyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate
CID 84570885

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetate?
The IUPAC name of butan-2-yl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetate (CID 84570723) is butan-2-yl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetate.
What is the SMILES notation for butan-2-yl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetate?
The canonical SMILES for butan-2-yl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetate is CCC(C)OC(=O)Cn1cc([N+](=O)[O-])cc(C)c1=O.
What is the InChIKey of butan-2-yl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetate?
The InChIKey is XJVPQPMPKRMYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-4-9(3)19-11(15)7-13-6-10(14(17)18)5-8(2)12(13)16/h5-6,9H,4,7H2,1-3H3.
What are the key properties of butan-2-yl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetate?
butan-2-yl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetate has a molecular weight of 268.27 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetate is sourced from PubChem (CID 84570723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).