4-(2-bromo-4-chloro-6-nitrophenoxy)butanoic acid

C10H9BrClNO5 — CID 43379216

IUPAC4-(2-bromo-4-chloro-6-nitrophenoxy)butanoic acid
SMILESO=C(O)CCCOc1c(Br)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9BrClNO5/c11-7-4-6(12)5-8(13(16)17)10(7)18-3-1-2-9(14)15/h4-5H,1-3H2,(H,14,15)
InChIKeyZFGVAGFWDJIKSJ-UHFFFAOYSA-N
MW338.54 g/mol
LogP3.25
Rot. Bonds6

About 4-(2-bromo-4-chloro-6-nitrophenoxy)butanoic acid

4-(2-bromo-4-chloro-6-nitrophenoxy)butanoic acid (PubChem CID 43379216) has the molecular formula C10H9BrClNO5 and a molecular weight of 338.54 g/mol. Its IUPAC name is 4-(2-bromo-4-chloro-6-nitrophenoxy)butanoic acid.

Molecular Properties

Compound Name4-(2-bromo-4-chloro-6-nitrophenoxy)butanoic acid
PubChem CID43379216
Molecular FormulaC10H9BrClNO5
Molecular Weight338.54 g/mol
Exact Mass336.94
IUPAC Name4-(2-bromo-4-chloro-6-nitrophenoxy)butanoic acid
SMILESO=C(O)CCCOc1c(Br)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9BrClNO5/c11-7-4-6(12)5-8(13(16)17)10(7)18-3-1-2-9(14)15/h4-5H,1-3H2,(H,14,15)
InChIKeyZFGVAGFWDJIKSJ-UHFFFAOYSA-N
XLogP3.25
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.54
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 4-(2-bromo-4-chloro-6-nitrophenoxy)butanoic acid?
The IUPAC name of 4-(2-bromo-4-chloro-6-nitrophenoxy)butanoic acid (CID 43379216) is 4-(2-bromo-4-chloro-6-nitrophenoxy)butanoic acid.
What is the SMILES notation for 4-(2-bromo-4-chloro-6-nitrophenoxy)butanoic acid?
The canonical SMILES for 4-(2-bromo-4-chloro-6-nitrophenoxy)butanoic acid is O=C(O)CCCOc1c(Br)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-bromo-4-chloro-6-nitrophenoxy)butanoic acid?
The InChIKey is ZFGVAGFWDJIKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClNO5/c11-7-4-6(12)5-8(13(16)17)10(7)18-3-1-2-9(14)15/h4-5H,1-3H2,(H,14,15).
What are the key properties of 4-(2-bromo-4-chloro-6-nitrophenoxy)butanoic acid?
4-(2-bromo-4-chloro-6-nitrophenoxy)butanoic acid has a molecular weight of 338.54 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-chloro-6-nitrophenoxy)butanoic acid is sourced from PubChem (CID 43379216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).