ethyl 2-(2-bromo-3-oxocyclopentyl)-2-nitroacetate

C9H12BrNO5 — CID 10565694

IUPACethyl 2-(2-bromo-3-oxocyclopentyl)-2-nitroacetate
SMILESCCOC(=O)C(C1CCC(=O)C1Br)[N+](=O)[O-]
InChIInChI=1S/C9H12BrNO5/c1-2-16-9(13)8(11(14)15)5-3-4-6(12)7(5)10/h5,7-8H,2-4H2,1H3
InChIKeyVHDADNXADILHHW-UHFFFAOYSA-N
MW294.10 g/mol
LogP0.94
Rot. Bonds4

About ethyl 2-(2-bromo-3-oxocyclopentyl)-2-nitroacetate

ethyl 2-(2-bromo-3-oxocyclopentyl)-2-nitroacetate (PubChem CID 10565694) has the molecular formula C9H12BrNO5 and a molecular weight of 294.10 g/mol. Its IUPAC name is ethyl 2-(2-bromo-3-oxocyclopentyl)-2-nitroacetate.

Molecular Properties

Compound Nameethyl 2-(2-bromo-3-oxocyclopentyl)-2-nitroacetate
PubChem CID10565694
Molecular FormulaC9H12BrNO5
Molecular Weight294.10 g/mol
Exact Mass292.99
IUPAC Nameethyl 2-(2-bromo-3-oxocyclopentyl)-2-nitroacetate
SMILESCCOC(=O)C(C1CCC(=O)C1Br)[N+](=O)[O-]
InChIInChI=1S/C9H12BrNO5/c1-2-16-9(13)8(11(14)15)5-3-4-6(12)7(5)10/h5,7-8H,2-4H2,1H3
InChIKeyVHDADNXADILHHW-UHFFFAOYSA-N
XLogP0.94
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.10
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 2-(2-bromo-3-oxocyclopentyl)-2-nitroacetate?
The IUPAC name of ethyl 2-(2-bromo-3-oxocyclopentyl)-2-nitroacetate (CID 10565694) is ethyl 2-(2-bromo-3-oxocyclopentyl)-2-nitroacetate.
What is the SMILES notation for ethyl 2-(2-bromo-3-oxocyclopentyl)-2-nitroacetate?
The canonical SMILES for ethyl 2-(2-bromo-3-oxocyclopentyl)-2-nitroacetate is CCOC(=O)C(C1CCC(=O)C1Br)[N+](=O)[O-].
What is the InChIKey of ethyl 2-(2-bromo-3-oxocyclopentyl)-2-nitroacetate?
The InChIKey is VHDADNXADILHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO5/c1-2-16-9(13)8(11(14)15)5-3-4-6(12)7(5)10/h5,7-8H,2-4H2,1H3.
What are the key properties of ethyl 2-(2-bromo-3-oxocyclopentyl)-2-nitroacetate?
ethyl 2-(2-bromo-3-oxocyclopentyl)-2-nitroacetate has a molecular weight of 294.10 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromo-3-oxocyclopentyl)-2-nitroacetate is sourced from PubChem (CID 10565694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).