5-[(2R)-azetidin-2-yl]-3-nitrobenzene-1,2-diol

C9H10N2O4 — CID 131543750

IUPAC5-[(2R)-azetidin-2-yl]-3-nitrobenzene-1,2-diol
SMILESO=[N+]([O-])c1cc([C@H]2CCN2)cc(O)c1O
InChIInChI=1S/C9H10N2O4/c12-8-4-5(6-1-2-10-6)3-7(9(8)13)11(14)15/h3-4,6,10,12-13H,1-2H2/t6-/m1/s1
InChIKeyRZRBSGCIDIKLIR-ZCFIWIBFSA-N
MW210.19 g/mol
LogP1.04
Rot. Bonds2

About 5-[(2R)-azetidin-2-yl]-3-nitrobenzene-1,2-diol

5-[(2R)-azetidin-2-yl]-3-nitrobenzene-1,2-diol (PubChem CID 131543750) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is 5-[(2R)-azetidin-2-yl]-3-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name5-[(2R)-azetidin-2-yl]-3-nitrobenzene-1,2-diol
PubChem CID131543750
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name5-[(2R)-azetidin-2-yl]-3-nitrobenzene-1,2-diol
SMILESO=[N+]([O-])c1cc([C@H]2CCN2)cc(O)c1O
InChIInChI=1S/C9H10N2O4/c12-8-4-5(6-1-2-10-6)3-7(9(8)13)11(14)15/h3-4,6,10,12-13H,1-2H2/t6-/m1/s1
InChIKeyRZRBSGCIDIKLIR-ZCFIWIBFSA-N
XLogP1.04
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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 5-[(2R)-azetidin-2-yl]-3-nitrobenzene-1,2-diol?
The IUPAC name of 5-[(2R)-azetidin-2-yl]-3-nitrobenzene-1,2-diol (CID 131543750) is 5-[(2R)-azetidin-2-yl]-3-nitrobenzene-1,2-diol.
What is the SMILES notation for 5-[(2R)-azetidin-2-yl]-3-nitrobenzene-1,2-diol?
The canonical SMILES for 5-[(2R)-azetidin-2-yl]-3-nitrobenzene-1,2-diol is O=[N+]([O-])c1cc([C@H]2CCN2)cc(O)c1O.
What is the InChIKey of 5-[(2R)-azetidin-2-yl]-3-nitrobenzene-1,2-diol?
The InChIKey is RZRBSGCIDIKLIR-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H10N2O4/c12-8-4-5(6-1-2-10-6)3-7(9(8)13)11(14)15/h3-4,6,10,12-13H,1-2H2/t6-/m1/s1.
What are the key properties of 5-[(2R)-azetidin-2-yl]-3-nitrobenzene-1,2-diol?
5-[(2R)-azetidin-2-yl]-3-nitrobenzene-1,2-diol has a molecular weight of 210.19 g/mol, XLogP of 1.04, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-azetidin-2-yl]-3-nitrobenzene-1,2-diol is sourced from PubChem (CID 131543750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).