tert-butyl 3-(5-bromo-3-nitro-2-oxo-1-pyridinyl)propanoate

C12H15BrN2O5 — CID 116662666

IUPACtert-butyl 3-(5-bromo-3-nitro-2-oxo-1-pyridinyl)propanoate
SMILESCC(C)(C)OC(=O)CCn1cc(Br)cc([N+](=O)[O-])c1=O
InChIInChI=1S/C12H15BrN2O5/c1-12(2,3)20-10(16)4-5-14-7-8(13)6-9(11(14)17)15(18)19/h6-7H,4-5H2,1-3H3
InChIKeyAVSCOZOKEPRPFL-UHFFFAOYSA-N
MW347.17 g/mol
LogP2.25
Rot. Bonds4

About tert-butyl 3-(5-bromo-3-nitro-2-oxo-1-pyridinyl)propanoate

tert-butyl 3-(5-bromo-3-nitro-2-oxo-1-pyridinyl)propanoate (PubChem CID 116662666) has the molecular formula C12H15BrN2O5 and a molecular weight of 347.17 g/mol. Its IUPAC name is tert-butyl 3-(5-bromo-3-nitro-2-oxo-1-pyridinyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(5-bromo-3-nitro-2-oxo-1-pyridinyl)propanoate
PubChem CID116662666
Molecular FormulaC12H15BrN2O5
Molecular Weight347.17 g/mol
Exact Mass346.02
IUPAC Nametert-butyl 3-(5-bromo-3-nitro-2-oxo-1-pyridinyl)propanoate
SMILESCC(C)(C)OC(=O)CCn1cc(Br)cc([N+](=O)[O-])c1=O
InChIInChI=1S/C12H15BrN2O5/c1-12(2,3)20-10(16)4-5-14-7-8(13)6-9(11(14)17)15(18)19/h6-7H,4-5H2,1-3H3
InChIKeyAVSCOZOKEPRPFL-UHFFFAOYSA-N
XLogP2.25
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 52.25
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 tert-butyl 3-(5-bromo-3-nitro-2-oxo-1-pyridinyl)propanoate?
The IUPAC name of tert-butyl 3-(5-bromo-3-nitro-2-oxo-1-pyridinyl)propanoate (CID 116662666) is tert-butyl 3-(5-bromo-3-nitro-2-oxo-1-pyridinyl)propanoate.
What is the SMILES notation for tert-butyl 3-(5-bromo-3-nitro-2-oxo-1-pyridinyl)propanoate?
The canonical SMILES for tert-butyl 3-(5-bromo-3-nitro-2-oxo-1-pyridinyl)propanoate is CC(C)(C)OC(=O)CCn1cc(Br)cc([N+](=O)[O-])c1=O.
What is the InChIKey of tert-butyl 3-(5-bromo-3-nitro-2-oxo-1-pyridinyl)propanoate?
The InChIKey is AVSCOZOKEPRPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O5/c1-12(2,3)20-10(16)4-5-14-7-8(13)6-9(11(14)17)15(18)19/h6-7H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-(5-bromo-3-nitro-2-oxo-1-pyridinyl)propanoate?
tert-butyl 3-(5-bromo-3-nitro-2-oxo-1-pyridinyl)propanoate has a molecular weight of 347.17 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-bromo-3-nitro-2-oxo-1-pyridinyl)propanoate is sourced from PubChem (CID 116662666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).