4-(2-bromo-4-chloro-6-nitrophenoxy)pentan-2-one

C11H11BrClNO4 — CID 64699173

IUPAC4-(2-bromo-4-chloro-6-nitrophenoxy)pentan-2-one
SMILESCC(=O)CC(C)Oc1c(Br)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11BrClNO4/c1-6(15)3-7(2)18-11-9(12)4-8(13)5-10(11)14(16)17/h4-5,7H,3H2,1-2H3
InChIKeyIFVHHIFUJYFQAS-UHFFFAOYSA-N
MW336.57 g/mol
LogP3.76
Rot. Bonds5

About 4-(2-bromo-4-chloro-6-nitrophenoxy)pentan-2-one

4-(2-bromo-4-chloro-6-nitrophenoxy)pentan-2-one (PubChem CID 64699173) has the molecular formula C11H11BrClNO4 and a molecular weight of 336.57 g/mol. Its IUPAC name is 4-(2-bromo-4-chloro-6-nitrophenoxy)pentan-2-one.

Molecular Properties

Compound Name4-(2-bromo-4-chloro-6-nitrophenoxy)pentan-2-one
PubChem CID64699173
Molecular FormulaC11H11BrClNO4
Molecular Weight336.57 g/mol
Exact Mass334.96
IUPAC Name4-(2-bromo-4-chloro-6-nitrophenoxy)pentan-2-one
SMILESCC(=O)CC(C)Oc1c(Br)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11BrClNO4/c1-6(15)3-7(2)18-11-9(12)4-8(13)5-10(11)14(16)17/h4-5,7H,3H2,1-2H3
InChIKeyIFVHHIFUJYFQAS-UHFFFAOYSA-N
XLogP3.76
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.57
LogP ≤ 53.76
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

methyl 3-(2-bromo-4-chloro-6-nitrophenoxy)-2-methylpropanoate
CID 43538092
2-(2-bromo-4-chloro-6-nitrophenoxy)pentanehydrazide
CID 83048156
4-(2,5-difluoro-4-nitrophenoxy)pentan-2-one
CID 64697339
2-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-2-methyloxirane
CID 66335978
1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(ethylamino)propan-2-ol
CID 43379235
4-(2-bromo-4-chloro-6-nitrophenoxy)butanehydrazide
CID 63569638
1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43379234
2-(4-chloro-2-fluoro-6-nitrophenoxy)propanoic acid
CID 134497457
1-(4-chloro-2-methoxy-6-nitrophenyl)ethanone
CID 171009212
5-chloro-2-methoxy-3-nitrobenzoic acid
CID 43449069
methyl 2-[3-bromo-4-(difluoromethoxy)-5-nitrophenyl]acetate
CID 171014323
4-(3-nitrophenoxy)pentan-2-one
CID 64698549

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-chloro-6-nitrophenoxy)pentan-2-one?
The IUPAC name of 4-(2-bromo-4-chloro-6-nitrophenoxy)pentan-2-one (CID 64699173) is 4-(2-bromo-4-chloro-6-nitrophenoxy)pentan-2-one.
What is the SMILES notation for 4-(2-bromo-4-chloro-6-nitrophenoxy)pentan-2-one?
The canonical SMILES for 4-(2-bromo-4-chloro-6-nitrophenoxy)pentan-2-one is CC(=O)CC(C)Oc1c(Br)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-bromo-4-chloro-6-nitrophenoxy)pentan-2-one?
The InChIKey is IFVHHIFUJYFQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClNO4/c1-6(15)3-7(2)18-11-9(12)4-8(13)5-10(11)14(16)17/h4-5,7H,3H2,1-2H3.
What are the key properties of 4-(2-bromo-4-chloro-6-nitrophenoxy)pentan-2-one?
4-(2-bromo-4-chloro-6-nitrophenoxy)pentan-2-one has a molecular weight of 336.57 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-chloro-6-nitrophenoxy)pentan-2-one is sourced from PubChem (CID 64699173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).