4-[[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]amino]-N-hydroxy-3-methylbenzeneamine oxide

C13H20N2O7 — CID 163130820

IUPAC4-[[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]amino]-N-hydroxy-3-methylbenzeneamine oxide
SMILESCc1cc([NH+]([O-])O)ccc1NC1OC(C(O)CO)C(O)C1O
InChIInChI=1S/C13H20N2O7/c1-6-4-7(15(20)21)2-3-8(6)14-13-11(19)10(18)12(22-13)9(17)5-16/h2-4,9-20H,5H2,1H3
InChIKeyGBROQYXGUUCDED-UHFFFAOYSA-N
MW316.31 g/mol
LogP-2.39
Rot. Bonds5

About 4-[[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]amino]-N-hydroxy-3-methylbenzeneamine oxide

4-[[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]amino]-N-hydroxy-3-methylbenzeneamine oxide (PubChem CID 163130820) has the molecular formula C13H20N2O7 and a molecular weight of 316.31 g/mol. Its IUPAC name is 4-[[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]amino]-N-hydroxy-3-methylbenzeneamine oxide.

Molecular Properties

Compound Name4-[[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]amino]-N-hydroxy-3-methylbenzeneamine oxide
PubChem CID163130820
Molecular FormulaC13H20N2O7
Molecular Weight316.31 g/mol
Exact Mass316.13
IUPAC Name4-[[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]amino]-N-hydroxy-3-methylbenzeneamine oxide
SMILESCc1cc([NH+]([O-])O)ccc1NC1OC(C(O)CO)C(O)C1O
InChIInChI=1S/C13H20N2O7/c1-6-4-7(15(20)21)2-3-8(6)14-13-11(19)10(18)12(22-13)9(17)5-16/h2-4,9-20H,5H2,1H3
InChIKeyGBROQYXGUUCDED-UHFFFAOYSA-N
XLogP-2.39
TPSA149.91 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.31
LogP ≤ 5-2.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]amino]-N-hydroxy-3-methylbenzeneamine oxide?
The IUPAC name of 4-[[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]amino]-N-hydroxy-3-methylbenzeneamine oxide (CID 163130820) is 4-[[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]amino]-N-hydroxy-3-methylbenzeneamine oxide.
What is the SMILES notation for 4-[[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]amino]-N-hydroxy-3-methylbenzeneamine oxide?
The canonical SMILES for 4-[[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]amino]-N-hydroxy-3-methylbenzeneamine oxide is Cc1cc([NH+]([O-])O)ccc1NC1OC(C(O)CO)C(O)C1O.
What is the InChIKey of 4-[[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]amino]-N-hydroxy-3-methylbenzeneamine oxide?
The InChIKey is GBROQYXGUUCDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O7/c1-6-4-7(15(20)21)2-3-8(6)14-13-11(19)10(18)12(22-13)9(17)5-16/h2-4,9-20H,5H2,1H3.
What are the key properties of 4-[[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]amino]-N-hydroxy-3-methylbenzeneamine oxide?
4-[[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]amino]-N-hydroxy-3-methylbenzeneamine oxide has a molecular weight of 316.31 g/mol, XLogP of -2.39, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]amino]-N-hydroxy-3-methylbenzeneamine oxide is sourced from PubChem (CID 163130820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).