2-[3-(4,5-dichloro-2-nitrophenoxy)azetidin-3-yl]acetic acid

C11H10Cl2N2O5 — CID 107499259

IUPAC2-[3-(4,5-dichloro-2-nitrophenoxy)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1(Oc2cc(Cl)c(Cl)cc2[N+](=O)[O-])CNC1
InChIInChI=1S/C11H10Cl2N2O5/c12-6-1-8(15(18)19)9(2-7(6)13)20-11(3-10(16)17)4-14-5-11/h1-2,14H,3-5H2,(H,16,17)
InChIKeyCTLFVOCXVKUEKK-UHFFFAOYSA-N
MW321.12 g/mol
LogP2.10
Rot. Bonds5

About 2-[3-(4,5-dichloro-2-nitrophenoxy)azetidin-3-yl]acetic acid

2-[3-(4,5-dichloro-2-nitrophenoxy)azetidin-3-yl]acetic acid (PubChem CID 107499259) has the molecular formula C11H10Cl2N2O5 and a molecular weight of 321.12 g/mol. Its IUPAC name is 2-[3-(4,5-dichloro-2-nitrophenoxy)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4,5-dichloro-2-nitrophenoxy)azetidin-3-yl]acetic acid
PubChem CID107499259
Molecular FormulaC11H10Cl2N2O5
Molecular Weight321.12 g/mol
Exact Mass320.00
IUPAC Name2-[3-(4,5-dichloro-2-nitrophenoxy)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1(Oc2cc(Cl)c(Cl)cc2[N+](=O)[O-])CNC1
InChIInChI=1S/C11H10Cl2N2O5/c12-6-1-8(15(18)19)9(2-7(6)13)20-11(3-10(16)17)4-14-5-11/h1-2,14H,3-5H2,(H,16,17)
InChIKeyCTLFVOCXVKUEKK-UHFFFAOYSA-N
XLogP2.10
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.12
LogP ≤ 52.10
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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Related Compounds

2-[3-(2-chloro-4-fluorophenoxy)azetidin-3-yl]acetic acid
CID 107140808
2-[3-(4-bromo-2-methyl-6-nitrophenoxy)azetidin-3-yl]acetic acid
CID 107140939
2-[3-(5-chloro-2-cyanophenoxy)azetidin-3-yl]acetic acid
CID 107140947
2-[3-(2-carbamoylphenoxy)azetidin-3-yl]acetic acid
CID 107140719
2-[1-(2-chloro-5-nitrophenoxy)cyclobutyl]acetic acid
CID 103272753
2-[3-(4-iodophenoxy)azetidin-3-yl]acetic acid
CID 107140804
2-(2-chloro-4-methoxy-5-nitrophenyl)acetic acid
CID 171002675
2-[1-(5-fluoro-2-nitrophenoxy)cyclobutyl]acetic acid
CID 103272433
2-(4,5-dichloro-2-nitrophenoxy)butanoic acid
CID 57418653
2-[(4,5-dichloro-2-nitrophenoxy)methyl]-2-methyloxirane
CID 107499464
3-(4,5-dichloro-2-nitrophenoxy)butan-2-ol
CID 107501296
2-(4,5-dichloro-2-nitrophenyl)acetate
CID 6994184

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,5-dichloro-2-nitrophenoxy)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[3-(4,5-dichloro-2-nitrophenoxy)azetidin-3-yl]acetic acid (CID 107499259) is 2-[3-(4,5-dichloro-2-nitrophenoxy)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[3-(4,5-dichloro-2-nitrophenoxy)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[3-(4,5-dichloro-2-nitrophenoxy)azetidin-3-yl]acetic acid is O=C(O)CC1(Oc2cc(Cl)c(Cl)cc2[N+](=O)[O-])CNC1.
What is the InChIKey of 2-[3-(4,5-dichloro-2-nitrophenoxy)azetidin-3-yl]acetic acid?
The InChIKey is CTLFVOCXVKUEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2O5/c12-6-1-8(15(18)19)9(2-7(6)13)20-11(3-10(16)17)4-14-5-11/h1-2,14H,3-5H2,(H,16,17).
What are the key properties of 2-[3-(4,5-dichloro-2-nitrophenoxy)azetidin-3-yl]acetic acid?
2-[3-(4,5-dichloro-2-nitrophenoxy)azetidin-3-yl]acetic acid has a molecular weight of 321.12 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,5-dichloro-2-nitrophenoxy)azetidin-3-yl]acetic acid is sourced from PubChem (CID 107499259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).