3-(2-amino-6-bromo-4-chlorophenoxy)oxolan-2-one

C10H9BrClNO3 — CID 43379132

IUPAC3-(2-amino-6-bromo-4-chlorophenoxy)oxolan-2-one
SMILESNc1cc(Cl)cc(Br)c1OC1CCOC1=O
InChIInChI=1S/C10H9BrClNO3/c11-6-3-5(12)4-7(13)9(6)16-8-1-2-15-10(8)14/h3-4,8H,1-2,13H2
InChIKeyLBJHPQGXRFMBIW-UHFFFAOYSA-N
MW306.54 g/mol
LogP2.38
Rot. Bonds2

About 3-(2-amino-6-bromo-4-chlorophenoxy)oxolan-2-one

3-(2-amino-6-bromo-4-chlorophenoxy)oxolan-2-one (PubChem CID 43379132) has the molecular formula C10H9BrClNO3 and a molecular weight of 306.54 g/mol. Its IUPAC name is 3-(2-amino-6-bromo-4-chlorophenoxy)oxolan-2-one.

Molecular Properties

Compound Name3-(2-amino-6-bromo-4-chlorophenoxy)oxolan-2-one
PubChem CID43379132
Molecular FormulaC10H9BrClNO3
Molecular Weight306.54 g/mol
Exact Mass304.95
IUPAC Name3-(2-amino-6-bromo-4-chlorophenoxy)oxolan-2-one
SMILESNc1cc(Cl)cc(Br)c1OC1CCOC1=O
InChIInChI=1S/C10H9BrClNO3/c11-6-3-5(12)4-7(13)9(6)16-8-1-2-15-10(8)14/h3-4,8H,1-2,13H2
InChIKeyLBJHPQGXRFMBIW-UHFFFAOYSA-N
XLogP2.38
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.54
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-6-bromo-4-chlorophenoxy)oxolan-2-one?
The IUPAC name of 3-(2-amino-6-bromo-4-chlorophenoxy)oxolan-2-one (CID 43379132) is 3-(2-amino-6-bromo-4-chlorophenoxy)oxolan-2-one.
What is the SMILES notation for 3-(2-amino-6-bromo-4-chlorophenoxy)oxolan-2-one?
The canonical SMILES for 3-(2-amino-6-bromo-4-chlorophenoxy)oxolan-2-one is Nc1cc(Cl)cc(Br)c1OC1CCOC1=O.
What is the InChIKey of 3-(2-amino-6-bromo-4-chlorophenoxy)oxolan-2-one?
The InChIKey is LBJHPQGXRFMBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClNO3/c11-6-3-5(12)4-7(13)9(6)16-8-1-2-15-10(8)14/h3-4,8H,1-2,13H2.
What are the key properties of 3-(2-amino-6-bromo-4-chlorophenoxy)oxolan-2-one?
3-(2-amino-6-bromo-4-chlorophenoxy)oxolan-2-one has a molecular weight of 306.54 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-6-bromo-4-chlorophenoxy)oxolan-2-one is sourced from PubChem (CID 43379132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).