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

C10H14BrNO5 — CID 10686214

IUPACethyl 2-(2-bromo-3-oxocyclohexyl)-2-nitroacetate
SMILESCCOC(=O)C(C1CCCC(=O)C1Br)[N+](=O)[O-]
InChIInChI=1S/C10H14BrNO5/c1-2-17-10(14)9(12(15)16)6-4-3-5-7(13)8(6)11/h6,8-9H,2-5H2,1H3
InChIKeyDLEICUGWOZWSRL-UHFFFAOYSA-N
MW308.13 g/mol
LogP1.33
Rot. Bonds4

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

ethyl 2-(2-bromo-3-oxocyclohexyl)-2-nitroacetate (PubChem CID 10686214) has the molecular formula C10H14BrNO5 and a molecular weight of 308.13 g/mol. Its IUPAC name is ethyl 2-(2-bromo-3-oxocyclohexyl)-2-nitroacetate.

Molecular Properties

Compound Nameethyl 2-(2-bromo-3-oxocyclohexyl)-2-nitroacetate
PubChem CID10686214
Molecular FormulaC10H14BrNO5
Molecular Weight308.13 g/mol
Exact Mass307.01
IUPAC Nameethyl 2-(2-bromo-3-oxocyclohexyl)-2-nitroacetate
SMILESCCOC(=O)C(C1CCCC(=O)C1Br)[N+](=O)[O-]
InChIInChI=1S/C10H14BrNO5/c1-2-17-10(14)9(12(15)16)6-4-3-5-7(13)8(6)11/h6,8-9H,2-5H2,1H3
InChIKeyDLEICUGWOZWSRL-UHFFFAOYSA-N
XLogP1.33
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.13
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromo-3-oxocyclohexyl)-2-nitroacetate?
The IUPAC name of ethyl 2-(2-bromo-3-oxocyclohexyl)-2-nitroacetate (CID 10686214) is ethyl 2-(2-bromo-3-oxocyclohexyl)-2-nitroacetate.
What is the SMILES notation for ethyl 2-(2-bromo-3-oxocyclohexyl)-2-nitroacetate?
The canonical SMILES for ethyl 2-(2-bromo-3-oxocyclohexyl)-2-nitroacetate is CCOC(=O)C(C1CCCC(=O)C1Br)[N+](=O)[O-].
What is the InChIKey of ethyl 2-(2-bromo-3-oxocyclohexyl)-2-nitroacetate?
The InChIKey is DLEICUGWOZWSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO5/c1-2-17-10(14)9(12(15)16)6-4-3-5-7(13)8(6)11/h6,8-9H,2-5H2,1H3.
What are the key properties of ethyl 2-(2-bromo-3-oxocyclohexyl)-2-nitroacetate?
ethyl 2-(2-bromo-3-oxocyclohexyl)-2-nitroacetate has a molecular weight of 308.13 g/mol, XLogP of 1.33, 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-oxocyclohexyl)-2-nitroacetate is sourced from PubChem (CID 10686214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).