ethyl 4-bromo-2-nitro-5-oxohexanoate

C8H12BrNO5 — CID 10850439

IUPACethyl 4-bromo-2-nitro-5-oxohexanoate
SMILESCCOC(=O)C(CC(Br)C(C)=O)[N+](=O)[O-]
InChIInChI=1S/C8H12BrNO5/c1-3-15-8(12)7(10(13)14)4-6(9)5(2)11/h6-7H,3-4H2,1-2H3
InChIKeyQYHGICWBLWUMAM-UHFFFAOYSA-N
MW282.09 g/mol
LogP0.94
Rot. Bonds6

About ethyl 4-bromo-2-nitro-5-oxohexanoate

ethyl 4-bromo-2-nitro-5-oxohexanoate (PubChem CID 10850439) has the molecular formula C8H12BrNO5 and a molecular weight of 282.09 g/mol. Its IUPAC name is ethyl 4-bromo-2-nitro-5-oxohexanoate.

Molecular Properties

Compound Nameethyl 4-bromo-2-nitro-5-oxohexanoate
PubChem CID10850439
Molecular FormulaC8H12BrNO5
Molecular Weight282.09 g/mol
Exact Mass280.99
IUPAC Nameethyl 4-bromo-2-nitro-5-oxohexanoate
SMILESCCOC(=O)C(CC(Br)C(C)=O)[N+](=O)[O-]
InChIInChI=1S/C8H12BrNO5/c1-3-15-8(12)7(10(13)14)4-6(9)5(2)11/h6-7H,3-4H2,1-2H3
InChIKeyQYHGICWBLWUMAM-UHFFFAOYSA-N
XLogP0.94
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.09
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 ethyl 4-bromo-2-nitro-5-oxohexanoate?
The IUPAC name of ethyl 4-bromo-2-nitro-5-oxohexanoate (CID 10850439) is ethyl 4-bromo-2-nitro-5-oxohexanoate.
What is the SMILES notation for ethyl 4-bromo-2-nitro-5-oxohexanoate?
The canonical SMILES for ethyl 4-bromo-2-nitro-5-oxohexanoate is CCOC(=O)C(CC(Br)C(C)=O)[N+](=O)[O-].
What is the InChIKey of ethyl 4-bromo-2-nitro-5-oxohexanoate?
The InChIKey is QYHGICWBLWUMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrNO5/c1-3-15-8(12)7(10(13)14)4-6(9)5(2)11/h6-7H,3-4H2,1-2H3.
What are the key properties of ethyl 4-bromo-2-nitro-5-oxohexanoate?
ethyl 4-bromo-2-nitro-5-oxohexanoate has a molecular weight of 282.09 g/mol, XLogP of 0.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-2-nitro-5-oxohexanoate is sourced from PubChem (CID 10850439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).