ethyl 4-bromo-2-nitro-5-oxoheptanoate

C9H14BrNO5 — CID 10613830

IUPACethyl 4-bromo-2-nitro-5-oxoheptanoate
SMILESCCOC(=O)C(CC(Br)C(=O)CC)[N+](=O)[O-]
InChIInChI=1S/C9H14BrNO5/c1-3-8(12)6(10)5-7(11(14)15)9(13)16-4-2/h6-7H,3-5H2,1-2H3
InChIKeyKTTKXMJDGVKBEE-UHFFFAOYSA-N
MW296.12 g/mol
LogP1.33
Rot. Bonds7

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

ethyl 4-bromo-2-nitro-5-oxoheptanoate (PubChem CID 10613830) has the molecular formula C9H14BrNO5 and a molecular weight of 296.12 g/mol. Its IUPAC name is ethyl 4-bromo-2-nitro-5-oxoheptanoate.

Molecular Properties

Compound Nameethyl 4-bromo-2-nitro-5-oxoheptanoate
PubChem CID10613830
Molecular FormulaC9H14BrNO5
Molecular Weight296.12 g/mol
Exact Mass295.01
IUPAC Nameethyl 4-bromo-2-nitro-5-oxoheptanoate
SMILESCCOC(=O)C(CC(Br)C(=O)CC)[N+](=O)[O-]
InChIInChI=1S/C9H14BrNO5/c1-3-8(12)6(10)5-7(11(14)15)9(13)16-4-2/h6-7H,3-5H2,1-2H3
InChIKeyKTTKXMJDGVKBEE-UHFFFAOYSA-N
XLogP1.33
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 51.33
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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Related Compounds

Ethyl 2-nitro-5-oxohexanoate
CID 13901623
Ethyl 2-(2-bromo-3-oxocyclopentyl)-2-nitroacetate
CID 10565694
Ethyl 4-bromo-3-methyl-2-nitro-5-oxoheptanoate
CID 10662702
Ethyl 2-(2-bromo-3-oxocyclohexyl)-2-nitroacetate
CID 10686214
Ethyl 4-bromo-2-nitro-5-oxo-3-propan-2-ylheptanoate
CID 10759422
Ethyl 4-bromo-2-nitro-5-oxohexanoate
CID 10850439
Methyl 6-bromo-2-nitro-5-oxohexanoate
CID 83488869
ethyl (2R)-2-nitro-5-oxohexanoate
CID 124630017
ethyl (2S)-2-nitro-5-oxohexanoate
CID 124630018

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-2-nitro-5-oxoheptanoate?
The IUPAC name of ethyl 4-bromo-2-nitro-5-oxoheptanoate (CID 10613830) is ethyl 4-bromo-2-nitro-5-oxoheptanoate.
What is the SMILES notation for ethyl 4-bromo-2-nitro-5-oxoheptanoate?
The canonical SMILES for ethyl 4-bromo-2-nitro-5-oxoheptanoate is CCOC(=O)C(CC(Br)C(=O)CC)[N+](=O)[O-].
What is the InChIKey of ethyl 4-bromo-2-nitro-5-oxoheptanoate?
The InChIKey is KTTKXMJDGVKBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNO5/c1-3-8(12)6(10)5-7(11(14)15)9(13)16-4-2/h6-7H,3-5H2,1-2H3.
What are the key properties of ethyl 4-bromo-2-nitro-5-oxoheptanoate?
ethyl 4-bromo-2-nitro-5-oxoheptanoate has a molecular weight of 296.12 g/mol, XLogP of 1.33, 7 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-oxoheptanoate is sourced from PubChem (CID 10613830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).