1-cyclopropyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone

C11H9Br2NO4 — CID 63906260

IUPAC1-cyclopropyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone
SMILESO=C(COc1c(Br)cc([N+](=O)[O-])cc1Br)C1CC1
InChIInChI=1S/C11H9Br2NO4/c12-8-3-7(14(16)17)4-9(13)11(8)18-5-10(15)6-1-2-6/h3-4,6H,1-2,5H2
InChIKeyMVDWCZGOZLPNFJ-UHFFFAOYSA-N
MW379.00 g/mol
LogP3.48
Rot. Bonds5

About 1-cyclopropyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone

1-cyclopropyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone (PubChem CID 63906260) has the molecular formula C11H9Br2NO4 and a molecular weight of 379.00 g/mol. Its IUPAC name is 1-cyclopropyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone
PubChem CID63906260
Molecular FormulaC11H9Br2NO4
Molecular Weight379.00 g/mol
Exact Mass376.89
IUPAC Name1-cyclopropyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone
SMILESO=C(COc1c(Br)cc([N+](=O)[O-])cc1Br)C1CC1
InChIInChI=1S/C11H9Br2NO4/c12-8-3-7(14(16)17)4-9(13)11(8)18-5-10(15)6-1-2-6/h3-4,6H,1-2,5H2
InChIKeyMVDWCZGOZLPNFJ-UHFFFAOYSA-N
XLogP3.48
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.00
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-cyclopropyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone?
The IUPAC name of 1-cyclopropyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone (CID 63906260) is 1-cyclopropyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone.
What is the SMILES notation for 1-cyclopropyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone?
The canonical SMILES for 1-cyclopropyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone is O=C(COc1c(Br)cc([N+](=O)[O-])cc1Br)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone?
The InChIKey is MVDWCZGOZLPNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Br2NO4/c12-8-3-7(14(16)17)4-9(13)11(8)18-5-10(15)6-1-2-6/h3-4,6H,1-2,5H2.
What are the key properties of 1-cyclopropyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone?
1-cyclopropyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone has a molecular weight of 379.00 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone is sourced from PubChem (CID 63906260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).