methyl 3-(3-bromo-5-nitro-4-oxo-1-pyridinyl)propanoate

C9H9BrN2O5 — CID 103961651

IUPACmethyl 3-(3-bromo-5-nitro-4-oxo-1-pyridinyl)propanoate
SMILESCOC(=O)CCn1cc(Br)c(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9BrN2O5/c1-17-8(13)2-3-11-4-6(10)9(14)7(5-11)12(15)16/h4-5H,2-3H2,1H3
InChIKeyLQIYNMFOUNLPCS-UHFFFAOYSA-N
MW305.08 g/mol
LogP1.08
Rot. Bonds4

About methyl 3-(3-bromo-5-nitro-4-oxo-1-pyridinyl)propanoate

methyl 3-(3-bromo-5-nitro-4-oxo-1-pyridinyl)propanoate (PubChem CID 103961651) has the molecular formula C9H9BrN2O5 and a molecular weight of 305.08 g/mol. Its IUPAC name is methyl 3-(3-bromo-5-nitro-4-oxo-1-pyridinyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-bromo-5-nitro-4-oxo-1-pyridinyl)propanoate
PubChem CID103961651
Molecular FormulaC9H9BrN2O5
Molecular Weight305.08 g/mol
Exact Mass303.97
IUPAC Namemethyl 3-(3-bromo-5-nitro-4-oxo-1-pyridinyl)propanoate
SMILESCOC(=O)CCn1cc(Br)c(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9BrN2O5/c1-17-8(13)2-3-11-4-6(10)9(14)7(5-11)12(15)16/h4-5H,2-3H2,1H3
InChIKeyLQIYNMFOUNLPCS-UHFFFAOYSA-N
XLogP1.08
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.08
LogP ≤ 51.08
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)propanoate?
The IUPAC name of methyl 3-(3-bromo-5-nitro-4-oxo-1-pyridinyl)propanoate (CID 103961651) is methyl 3-(3-bromo-5-nitro-4-oxo-1-pyridinyl)propanoate.
What is the SMILES notation for methyl 3-(3-bromo-5-nitro-4-oxo-1-pyridinyl)propanoate?
The canonical SMILES for methyl 3-(3-bromo-5-nitro-4-oxo-1-pyridinyl)propanoate is COC(=O)CCn1cc(Br)c(=O)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(3-bromo-5-nitro-4-oxo-1-pyridinyl)propanoate?
The InChIKey is LQIYNMFOUNLPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O5/c1-17-8(13)2-3-11-4-6(10)9(14)7(5-11)12(15)16/h4-5H,2-3H2,1H3.
What are the key properties of methyl 3-(3-bromo-5-nitro-4-oxo-1-pyridinyl)propanoate?
methyl 3-(3-bromo-5-nitro-4-oxo-1-pyridinyl)propanoate has a molecular weight of 305.08 g/mol, XLogP of 1.08, 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)propanoate is sourced from PubChem (CID 103961651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).