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

C13H13Br2NO4 — CID 104751996

IUPAC1-cyclopentyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone
SMILESO=C(COc1c(Br)cc([N+](=O)[O-])cc1Br)C1CCCC1
InChIInChI=1S/C13H13Br2NO4/c14-10-5-9(16(18)19)6-11(15)13(10)20-7-12(17)8-3-1-2-4-8/h5-6,8H,1-4,7H2
InChIKeyQMQJMEFRTDAVKB-UHFFFAOYSA-N
MW407.06 g/mol
LogP4.26
Rot. Bonds5

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

1-cyclopentyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone (PubChem CID 104751996) has the molecular formula C13H13Br2NO4 and a molecular weight of 407.06 g/mol. Its IUPAC name is 1-cyclopentyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-cyclopentyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone
PubChem CID104751996
Molecular FormulaC13H13Br2NO4
Molecular Weight407.06 g/mol
Exact Mass404.92
IUPAC Name1-cyclopentyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone
SMILESO=C(COc1c(Br)cc([N+](=O)[O-])cc1Br)C1CCCC1
InChIInChI=1S/C13H13Br2NO4/c14-10-5-9(16(18)19)6-11(15)13(10)20-7-12(17)8-3-1-2-4-8/h5-6,8H,1-4,7H2
InChIKeyQMQJMEFRTDAVKB-UHFFFAOYSA-N
XLogP4.26
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.06
LogP ≤ 54.26
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'}

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Related Compounds

1-cyclopropyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone
CID 63906260
1-cyclopentyl-2-(2,6-dichloro-4-nitrophenoxy)ethanone
CID 104752005
2-(2-bromo-5-nitrophenoxy)-1-cyclopropylethanone
CID 102975123
1-cyclopentyl-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 115648605
methyl 2-(2-bromo-6-chloro-4-nitrophenoxy)acetate
CID 91674415
2-(3-chloro-4-nitrophenoxy)-1-cyclohexylethanone
CID 115595147
2-chloro-3-(2,6-dibromo-4-nitrophenoxy)propanoic acid
CID 113398047
2-(2,6-dibromo-4-nitrophenoxy)acetaldehyde
CID 62032902
2-(2,6-dibromo-4-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone
CID 62033264
(E)-4-(2,6-dibromo-4-nitrophenoxy)but-2-enoic acid
CID 55065186
1-cyclopropyl-2-(2-fluoro-4-nitrophenoxy)ethanone
CID 63903842
2-(2,6-dibromo-4-nitrophenoxy)acetonitrile
CID 53211610

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone?
The IUPAC name of 1-cyclopentyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone (CID 104751996) is 1-cyclopentyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone.
What is the SMILES notation for 1-cyclopentyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone?
The canonical SMILES for 1-cyclopentyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone is O=C(COc1c(Br)cc([N+](=O)[O-])cc1Br)C1CCCC1.
What is the InChIKey of 1-cyclopentyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone?
The InChIKey is QMQJMEFRTDAVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NO4/c14-10-5-9(16(18)19)6-11(15)13(10)20-7-12(17)8-3-1-2-4-8/h5-6,8H,1-4,7H2.
What are the key properties of 1-cyclopentyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone?
1-cyclopentyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone has a molecular weight of 407.06 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone is sourced from PubChem (CID 104751996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).