3-(2-bromo-4-chloro-6-nitrophenoxy)cyclopentan-1-one

C11H9BrClNO4 — CID 79643108

IUPAC3-(2-bromo-4-chloro-6-nitrophenoxy)cyclopentan-1-one
SMILESO=C1CCC(Oc2c(Br)cc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C11H9BrClNO4/c12-9-3-6(13)4-10(14(16)17)11(9)18-8-2-1-7(15)5-8/h3-4,8H,1-2,5H2
InChIKeyKVXXNQNNIUMUDM-UHFFFAOYSA-N
MW334.55 g/mol
LogP3.51
Rot. Bonds3

About 3-(2-bromo-4-chloro-6-nitrophenoxy)cyclopentan-1-one

3-(2-bromo-4-chloro-6-nitrophenoxy)cyclopentan-1-one (PubChem CID 79643108) has the molecular formula C11H9BrClNO4 and a molecular weight of 334.55 g/mol. Its IUPAC name is 3-(2-bromo-4-chloro-6-nitrophenoxy)cyclopentan-1-one.

Molecular Properties

Compound Name3-(2-bromo-4-chloro-6-nitrophenoxy)cyclopentan-1-one
PubChem CID79643108
Molecular FormulaC11H9BrClNO4
Molecular Weight334.55 g/mol
Exact Mass332.94
IUPAC Name3-(2-bromo-4-chloro-6-nitrophenoxy)cyclopentan-1-one
SMILESO=C1CCC(Oc2c(Br)cc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C11H9BrClNO4/c12-9-3-6(13)4-10(14(16)17)11(9)18-8-2-1-7(15)5-8/h3-4,8H,1-2,5H2
InChIKeyKVXXNQNNIUMUDM-UHFFFAOYSA-N
XLogP3.51
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.55
LogP ≤ 53.51
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-chloro-6-nitrophenoxy)cyclopentan-1-one?
The IUPAC name of 3-(2-bromo-4-chloro-6-nitrophenoxy)cyclopentan-1-one (CID 79643108) is 3-(2-bromo-4-chloro-6-nitrophenoxy)cyclopentan-1-one.
What is the SMILES notation for 3-(2-bromo-4-chloro-6-nitrophenoxy)cyclopentan-1-one?
The canonical SMILES for 3-(2-bromo-4-chloro-6-nitrophenoxy)cyclopentan-1-one is O=C1CCC(Oc2c(Br)cc(Cl)cc2[N+](=O)[O-])C1.
What is the InChIKey of 3-(2-bromo-4-chloro-6-nitrophenoxy)cyclopentan-1-one?
The InChIKey is KVXXNQNNIUMUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClNO4/c12-9-3-6(13)4-10(14(16)17)11(9)18-8-2-1-7(15)5-8/h3-4,8H,1-2,5H2.
What are the key properties of 3-(2-bromo-4-chloro-6-nitrophenoxy)cyclopentan-1-one?
3-(2-bromo-4-chloro-6-nitrophenoxy)cyclopentan-1-one has a molecular weight of 334.55 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-chloro-6-nitrophenoxy)cyclopentan-1-one is sourced from PubChem (CID 79643108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).