methyl 3-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2,2-dimethylpropanoate

C11H13BrN2O5 — CID 103961647

IUPACmethyl 3-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1cc(Br)c(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13BrN2O5/c1-11(2,10(16)19-3)6-13-4-7(12)9(15)8(5-13)14(17)18/h4-5H,6H2,1-3H3
InChIKeyOWNRFLREPLEFNV-UHFFFAOYSA-N
MW333.14 g/mol
LogP1.72
Rot. Bonds4

About methyl 3-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2,2-dimethylpropanoate

methyl 3-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2,2-dimethylpropanoate (PubChem CID 103961647) has the molecular formula C11H13BrN2O5 and a molecular weight of 333.14 g/mol. Its IUPAC name is methyl 3-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2,2-dimethylpropanoate
PubChem CID103961647
Molecular FormulaC11H13BrN2O5
Molecular Weight333.14 g/mol
Exact Mass332.00
IUPAC Namemethyl 3-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1cc(Br)c(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13BrN2O5/c1-11(2,10(16)19-3)6-13-4-7(12)9(15)8(5-13)14(17)18/h4-5H,6H2,1-3H3
InChIKeyOWNRFLREPLEFNV-UHFFFAOYSA-N
XLogP1.72
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.14
LogP ≤ 51.72
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2,2-dimethylpropanoate (CID 103961647) is methyl 3-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cn1cc(Br)c(=O)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2,2-dimethylpropanoate?
The InChIKey is OWNRFLREPLEFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O5/c1-11(2,10(16)19-3)6-13-4-7(12)9(15)8(5-13)14(17)18/h4-5H,6H2,1-3H3.
What are the key properties of methyl 3-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2,2-dimethylpropanoate?
methyl 3-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2,2-dimethylpropanoate has a molecular weight of 333.14 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 103961647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).