2-[3-(4-bromo-2-methyl-6-nitrophenoxy)azetidin-3-yl]acetic acid

C12H13BrN2O5 — CID 107140939

IUPAC2-[3-(4-bromo-2-methyl-6-nitrophenoxy)azetidin-3-yl]acetic acid
SMILESCc1cc(Br)cc([N+](=O)[O-])c1OC1(CC(=O)O)CNC1
InChIInChI=1S/C12H13BrN2O5/c1-7-2-8(13)3-9(15(18)19)11(7)20-12(4-10(16)17)5-14-6-12/h2-3,14H,4-6H2,1H3,(H,16,17)
InChIKeyGMFJEMGUSSTDSS-UHFFFAOYSA-N
MW345.15 g/mol
LogP1.86
Rot. Bonds5

About 2-[3-(4-bromo-2-methyl-6-nitrophenoxy)azetidin-3-yl]acetic acid

2-[3-(4-bromo-2-methyl-6-nitrophenoxy)azetidin-3-yl]acetic acid (PubChem CID 107140939) has the molecular formula C12H13BrN2O5 and a molecular weight of 345.15 g/mol. Its IUPAC name is 2-[3-(4-bromo-2-methyl-6-nitrophenoxy)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-bromo-2-methyl-6-nitrophenoxy)azetidin-3-yl]acetic acid
PubChem CID107140939
Molecular FormulaC12H13BrN2O5
Molecular Weight345.15 g/mol
Exact Mass344.00
IUPAC Name2-[3-(4-bromo-2-methyl-6-nitrophenoxy)azetidin-3-yl]acetic acid
SMILESCc1cc(Br)cc([N+](=O)[O-])c1OC1(CC(=O)O)CNC1
InChIInChI=1S/C12H13BrN2O5/c1-7-2-8(13)3-9(15(18)19)11(7)20-12(4-10(16)17)5-14-6-12/h2-3,14H,4-6H2,1H3,(H,16,17)
InChIKeyGMFJEMGUSSTDSS-UHFFFAOYSA-N
XLogP1.86
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.15
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[3-(4-bromo-2-methyl-6-nitrophenoxy)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[3-(4-bromo-2-methyl-6-nitrophenoxy)azetidin-3-yl]acetic acid (CID 107140939) is 2-[3-(4-bromo-2-methyl-6-nitrophenoxy)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-bromo-2-methyl-6-nitrophenoxy)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[3-(4-bromo-2-methyl-6-nitrophenoxy)azetidin-3-yl]acetic acid is Cc1cc(Br)cc([N+](=O)[O-])c1OC1(CC(=O)O)CNC1.
What is the InChIKey of 2-[3-(4-bromo-2-methyl-6-nitrophenoxy)azetidin-3-yl]acetic acid?
The InChIKey is GMFJEMGUSSTDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O5/c1-7-2-8(13)3-9(15(18)19)11(7)20-12(4-10(16)17)5-14-6-12/h2-3,14H,4-6H2,1H3,(H,16,17).
What are the key properties of 2-[3-(4-bromo-2-methyl-6-nitrophenoxy)azetidin-3-yl]acetic acid?
2-[3-(4-bromo-2-methyl-6-nitrophenoxy)azetidin-3-yl]acetic acid has a molecular weight of 345.15 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromo-2-methyl-6-nitrophenoxy)azetidin-3-yl]acetic acid is sourced from PubChem (CID 107140939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).