methyl 2-(azetidin-3-ylmethoxy)-5-nitrobenzoate

C12H14N2O5 — CID 138857363

IUPACmethyl 2-(azetidin-3-ylmethoxy)-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1OCC1CNC1
InChIInChI=1S/C12H14N2O5/c1-18-12(15)10-4-9(14(16)17)2-3-11(10)19-7-8-5-13-6-8/h2-4,8,13H,5-7H2,1H3
InChIKeyKSISJHSNLHOOBK-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.98
Rot. Bonds5

About methyl 2-(azetidin-3-ylmethoxy)-5-nitrobenzoate

methyl 2-(azetidin-3-ylmethoxy)-5-nitrobenzoate (PubChem CID 138857363) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is methyl 2-(azetidin-3-ylmethoxy)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-(azetidin-3-ylmethoxy)-5-nitrobenzoate
PubChem CID138857363
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Namemethyl 2-(azetidin-3-ylmethoxy)-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1OCC1CNC1
InChIInChI=1S/C12H14N2O5/c1-18-12(15)10-4-9(14(16)17)2-3-11(10)19-7-8-5-13-6-8/h2-4,8,13H,5-7H2,1H3
InChIKeyKSISJHSNLHOOBK-UHFFFAOYSA-N
XLogP0.98
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 2-(azetidin-3-ylmethoxy)-5-nitrobenzoate?
The IUPAC name of methyl 2-(azetidin-3-ylmethoxy)-5-nitrobenzoate (CID 138857363) is methyl 2-(azetidin-3-ylmethoxy)-5-nitrobenzoate.
What is the SMILES notation for methyl 2-(azetidin-3-ylmethoxy)-5-nitrobenzoate?
The canonical SMILES for methyl 2-(azetidin-3-ylmethoxy)-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])ccc1OCC1CNC1.
What is the InChIKey of methyl 2-(azetidin-3-ylmethoxy)-5-nitrobenzoate?
The InChIKey is KSISJHSNLHOOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-18-12(15)10-4-9(14(16)17)2-3-11(10)19-7-8-5-13-6-8/h2-4,8,13H,5-7H2,1H3.
What are the key properties of methyl 2-(azetidin-3-ylmethoxy)-5-nitrobenzoate?
methyl 2-(azetidin-3-ylmethoxy)-5-nitrobenzoate has a molecular weight of 266.25 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(azetidin-3-ylmethoxy)-5-nitrobenzoate is sourced from PubChem (CID 138857363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).