ethyl 4-bromo-2-nitro-5-oxo-3-propan-2-ylheptanoate

C12H20BrNO5 — CID 10759422

IUPACethyl 4-bromo-2-nitro-5-oxo-3-propan-2-ylheptanoate
SMILESCCOC(=O)C(C(C(C)C)C(Br)C(=O)CC)[N+](=O)[O-]
InChIInChI=1S/C12H20BrNO5/c1-5-8(15)10(13)9(7(3)4)11(14(17)18)12(16)19-6-2/h7,9-11H,5-6H2,1-4H3
InChIKeyFCEFBCQQPZLTKO-UHFFFAOYSA-N
MW338.20 g/mol
LogP2.21
Rot. Bonds8

About ethyl 4-bromo-2-nitro-5-oxo-3-propan-2-ylheptanoate

ethyl 4-bromo-2-nitro-5-oxo-3-propan-2-ylheptanoate (PubChem CID 10759422) has the molecular formula C12H20BrNO5 and a molecular weight of 338.20 g/mol. Its IUPAC name is ethyl 4-bromo-2-nitro-5-oxo-3-propan-2-ylheptanoate.

Molecular Properties

Compound Nameethyl 4-bromo-2-nitro-5-oxo-3-propan-2-ylheptanoate
PubChem CID10759422
Molecular FormulaC12H20BrNO5
Molecular Weight338.20 g/mol
Exact Mass337.05
IUPAC Nameethyl 4-bromo-2-nitro-5-oxo-3-propan-2-ylheptanoate
SMILESCCOC(=O)C(C(C(C)C)C(Br)C(=O)CC)[N+](=O)[O-]
InChIInChI=1S/C12H20BrNO5/c1-5-8(15)10(13)9(7(3)4)11(14(17)18)12(16)19-6-2/h7,9-11H,5-6H2,1-4H3
InChIKeyFCEFBCQQPZLTKO-UHFFFAOYSA-N
XLogP2.21
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 52.21
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-oxo-3-propan-2-ylheptanoate?
The IUPAC name of ethyl 4-bromo-2-nitro-5-oxo-3-propan-2-ylheptanoate (CID 10759422) is ethyl 4-bromo-2-nitro-5-oxo-3-propan-2-ylheptanoate.
What is the SMILES notation for ethyl 4-bromo-2-nitro-5-oxo-3-propan-2-ylheptanoate?
The canonical SMILES for ethyl 4-bromo-2-nitro-5-oxo-3-propan-2-ylheptanoate is CCOC(=O)C(C(C(C)C)C(Br)C(=O)CC)[N+](=O)[O-].
What is the InChIKey of ethyl 4-bromo-2-nitro-5-oxo-3-propan-2-ylheptanoate?
The InChIKey is FCEFBCQQPZLTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO5/c1-5-8(15)10(13)9(7(3)4)11(14(17)18)12(16)19-6-2/h7,9-11H,5-6H2,1-4H3.
What are the key properties of ethyl 4-bromo-2-nitro-5-oxo-3-propan-2-ylheptanoate?
ethyl 4-bromo-2-nitro-5-oxo-3-propan-2-ylheptanoate has a molecular weight of 338.20 g/mol, XLogP of 2.21, 8 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-oxo-3-propan-2-ylheptanoate is sourced from PubChem (CID 10759422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).