3-methyl-5-nitro-1-(3-oxobutan-2-yl)pyridin-2-one

C10H12N2O4 — CID 84570624

IUPAC3-methyl-5-nitro-1-(3-oxobutan-2-yl)pyridin-2-one
SMILESCC(=O)C(C)n1cc([N+](=O)[O-])cc(C)c1=O
InChIInChI=1S/C10H12N2O4/c1-6-4-9(12(15)16)5-11(10(6)14)7(2)8(3)13/h4-5,7H,1-3H3
InChIKeyKWBLQFQQKZNNEJ-UHFFFAOYSA-N
MW224.22 g/mol
LogP1.21
Rot. Bonds3

About 3-methyl-5-nitro-1-(3-oxobutan-2-yl)pyridin-2-one

3-methyl-5-nitro-1-(3-oxobutan-2-yl)pyridin-2-one (PubChem CID 84570624) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is 3-methyl-5-nitro-1-(3-oxobutan-2-yl)pyridin-2-one.

Molecular Properties

Compound Name3-methyl-5-nitro-1-(3-oxobutan-2-yl)pyridin-2-one
PubChem CID84570624
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name3-methyl-5-nitro-1-(3-oxobutan-2-yl)pyridin-2-one
SMILESCC(=O)C(C)n1cc([N+](=O)[O-])cc(C)c1=O
InChIInChI=1S/C10H12N2O4/c1-6-4-9(12(15)16)5-11(10(6)14)7(2)8(3)13/h4-5,7H,1-3H3
InChIKeyKWBLQFQQKZNNEJ-UHFFFAOYSA-N
XLogP1.21
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-methyl-5-nitro-1-(1-oxo-1-phenylpropan-2-yl)pyridin-2-one
CID 84570206
N-(4-methoxyphenyl)-2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)propanamide
CID 84572490
N-(3,4-dimethoxyphenyl)-2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)propanamide
CID 84572510
methyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)butanoate
CID 84573279
methyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)-2-phenylacetate
CID 84570450
butan-2-yl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetate
CID 84570723
ethyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetate
CID 84570724
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
ethyl 1-butan-2-yl-4-nitropyrrole-2-carboxylate
CID 121222690
1,3-dimethyl-5-nitro-2-propan-2-ylbenzene
CID 58451641
5-nitro-3-(3-oxobutan-2-yl)-1,3-benzoxazol-2-one
CID 62025249

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-nitro-1-(3-oxobutan-2-yl)pyridin-2-one?
The IUPAC name of 3-methyl-5-nitro-1-(3-oxobutan-2-yl)pyridin-2-one (CID 84570624) is 3-methyl-5-nitro-1-(3-oxobutan-2-yl)pyridin-2-one.
What is the SMILES notation for 3-methyl-5-nitro-1-(3-oxobutan-2-yl)pyridin-2-one?
The canonical SMILES for 3-methyl-5-nitro-1-(3-oxobutan-2-yl)pyridin-2-one is CC(=O)C(C)n1cc([N+](=O)[O-])cc(C)c1=O.
What is the InChIKey of 3-methyl-5-nitro-1-(3-oxobutan-2-yl)pyridin-2-one?
The InChIKey is KWBLQFQQKZNNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-6-4-9(12(15)16)5-11(10(6)14)7(2)8(3)13/h4-5,7H,1-3H3.
What are the key properties of 3-methyl-5-nitro-1-(3-oxobutan-2-yl)pyridin-2-one?
3-methyl-5-nitro-1-(3-oxobutan-2-yl)pyridin-2-one has a molecular weight of 224.22 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitro-1-(3-oxobutan-2-yl)pyridin-2-one is sourced from PubChem (CID 84570624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).