3-(2-bromo-4-chloro-6-nitrophenoxy)propanoic acid

C9H7BrClNO5 — CID 43379223

IUPAC3-(2-bromo-4-chloro-6-nitrophenoxy)propanoic acid
SMILESO=C(O)CCOc1c(Br)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7BrClNO5/c10-6-3-5(11)4-7(12(15)16)9(6)17-2-1-8(13)14/h3-4H,1-2H2,(H,13,14)
InChIKeyIOTHHKDRMOTUFO-UHFFFAOYSA-N
MW324.51 g/mol
LogP2.86
Rot. Bonds5

About 3-(2-bromo-4-chloro-6-nitrophenoxy)propanoic acid

3-(2-bromo-4-chloro-6-nitrophenoxy)propanoic acid (PubChem CID 43379223) has the molecular formula C9H7BrClNO5 and a molecular weight of 324.51 g/mol. Its IUPAC name is 3-(2-bromo-4-chloro-6-nitrophenoxy)propanoic acid.

Molecular Properties

Compound Name3-(2-bromo-4-chloro-6-nitrophenoxy)propanoic acid
PubChem CID43379223
Molecular FormulaC9H7BrClNO5
Molecular Weight324.51 g/mol
Exact Mass322.92
IUPAC Name3-(2-bromo-4-chloro-6-nitrophenoxy)propanoic acid
SMILESO=C(O)CCOc1c(Br)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7BrClNO5/c10-6-3-5(11)4-7(12(15)16)9(6)17-2-1-8(13)14/h3-4H,1-2H2,(H,13,14)
InChIKeyIOTHHKDRMOTUFO-UHFFFAOYSA-N
XLogP2.86
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 52.86
H-Bond Donors ≤ 51
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)propanoic acid?
The IUPAC name of 3-(2-bromo-4-chloro-6-nitrophenoxy)propanoic acid (CID 43379223) is 3-(2-bromo-4-chloro-6-nitrophenoxy)propanoic acid.
What is the SMILES notation for 3-(2-bromo-4-chloro-6-nitrophenoxy)propanoic acid?
The canonical SMILES for 3-(2-bromo-4-chloro-6-nitrophenoxy)propanoic acid is O=C(O)CCOc1c(Br)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 3-(2-bromo-4-chloro-6-nitrophenoxy)propanoic acid?
The InChIKey is IOTHHKDRMOTUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClNO5/c10-6-3-5(11)4-7(12(15)16)9(6)17-2-1-8(13)14/h3-4H,1-2H2,(H,13,14).
What are the key properties of 3-(2-bromo-4-chloro-6-nitrophenoxy)propanoic acid?
3-(2-bromo-4-chloro-6-nitrophenoxy)propanoic acid has a molecular weight of 324.51 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-chloro-6-nitrophenoxy)propanoic acid is sourced from PubChem (CID 43379223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).