2-bromo-1-(3,3-dinitrocyclopentyl)ethanone

C7H9BrN2O5 — CID 57378826

IUPAC2-bromo-1-(3,3-dinitrocyclopentyl)ethanone
SMILESO=C(CBr)C1CCC([N+](=O)[O-])([N+](=O)[O-])C1
InChIInChI=1S/C7H9BrN2O5/c8-4-6(11)5-1-2-7(3-5,9(12)13)10(14)15/h5H,1-4H2
InChIKeyFZZQEBIQYCPKHH-UHFFFAOYSA-N
MW281.06 g/mol
LogP1.00
Rot. Bonds4

About 2-bromo-1-(3,3-dinitrocyclopentyl)ethanone

2-bromo-1-(3,3-dinitrocyclopentyl)ethanone (PubChem CID 57378826) has the molecular formula C7H9BrN2O5 and a molecular weight of 281.06 g/mol. Its IUPAC name is 2-bromo-1-(3,3-dinitrocyclopentyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(3,3-dinitrocyclopentyl)ethanone
PubChem CID57378826
Molecular FormulaC7H9BrN2O5
Molecular Weight281.06 g/mol
Exact Mass279.97
IUPAC Name2-bromo-1-(3,3-dinitrocyclopentyl)ethanone
SMILESO=C(CBr)C1CCC([N+](=O)[O-])([N+](=O)[O-])C1
InChIInChI=1S/C7H9BrN2O5/c8-4-6(11)5-1-2-7(3-5,9(12)13)10(14)15/h5H,1-4H2
InChIKeyFZZQEBIQYCPKHH-UHFFFAOYSA-N
XLogP1.00
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.06
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 2-bromo-1-(3,3-dinitrocyclopentyl)ethanone?
The IUPAC name of 2-bromo-1-(3,3-dinitrocyclopentyl)ethanone (CID 57378826) is 2-bromo-1-(3,3-dinitrocyclopentyl)ethanone.
What is the SMILES notation for 2-bromo-1-(3,3-dinitrocyclopentyl)ethanone?
The canonical SMILES for 2-bromo-1-(3,3-dinitrocyclopentyl)ethanone is O=C(CBr)C1CCC([N+](=O)[O-])([N+](=O)[O-])C1.
What is the InChIKey of 2-bromo-1-(3,3-dinitrocyclopentyl)ethanone?
The InChIKey is FZZQEBIQYCPKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O5/c8-4-6(11)5-1-2-7(3-5,9(12)13)10(14)15/h5H,1-4H2.
What are the key properties of 2-bromo-1-(3,3-dinitrocyclopentyl)ethanone?
2-bromo-1-(3,3-dinitrocyclopentyl)ethanone has a molecular weight of 281.06 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3,3-dinitrocyclopentyl)ethanone is sourced from PubChem (CID 57378826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).