2-methyl-6-(4-phenyldiazenylanilino)oxane-3,4,5-triol

C18H21N3O4 — CID 2849165

IUPAC2-methyl-6-(4-phenyldiazenylanilino)oxane-3,4,5-triol
SMILESCC1OC(Nc2ccc(/N=N/c3ccccc3)cc2)C(O)C(O)C1O
InChIInChI=1S/C18H21N3O4/c1-11-15(22)16(23)17(24)18(25-11)19-12-7-9-14(10-8-12)21-20-13-5-3-2-4-6-13/h2-11,15-19,22-24H,1H3/b21-20+
InChIKeyXGASUXNFWLJGAS-QZQOTICOSA-N
MW343.38 g/mol
LogP2.34
Rot. Bonds4

About 2-methyl-6-(4-phenyldiazenylanilino)oxane-3,4,5-triol

2-methyl-6-(4-phenyldiazenylanilino)oxane-3,4,5-triol (PubChem CID 2849165) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-methyl-6-(4-phenyldiazenylanilino)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-methyl-6-(4-phenyldiazenylanilino)oxane-3,4,5-triol
PubChem CID2849165
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2-methyl-6-(4-phenyldiazenylanilino)oxane-3,4,5-triol
SMILESCC1OC(Nc2ccc(/N=N/c3ccccc3)cc2)C(O)C(O)C1O
InChIInChI=1S/C18H21N3O4/c1-11-15(22)16(23)17(24)18(25-11)19-12-7-9-14(10-8-12)21-20-13-5-3-2-4-6-13/h2-11,15-19,22-24H,1H3/b21-20+
InChIKeyXGASUXNFWLJGAS-QZQOTICOSA-N
XLogP2.34
TPSA106.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(4-phenyldiazenylanilino)oxane-3,4,5-triol?
The IUPAC name of 2-methyl-6-(4-phenyldiazenylanilino)oxane-3,4,5-triol (CID 2849165) is 2-methyl-6-(4-phenyldiazenylanilino)oxane-3,4,5-triol.
What is the SMILES notation for 2-methyl-6-(4-phenyldiazenylanilino)oxane-3,4,5-triol?
The canonical SMILES for 2-methyl-6-(4-phenyldiazenylanilino)oxane-3,4,5-triol is CC1OC(Nc2ccc(/N=N/c3ccccc3)cc2)C(O)C(O)C1O.
What is the InChIKey of 2-methyl-6-(4-phenyldiazenylanilino)oxane-3,4,5-triol?
The InChIKey is XGASUXNFWLJGAS-QZQOTICOSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-11-15(22)16(23)17(24)18(25-11)19-12-7-9-14(10-8-12)21-20-13-5-3-2-4-6-13/h2-11,15-19,22-24H,1H3/b21-20+.
What are the key properties of 2-methyl-6-(4-phenyldiazenylanilino)oxane-3,4,5-triol?
2-methyl-6-(4-phenyldiazenylanilino)oxane-3,4,5-triol has a molecular weight of 343.38 g/mol, XLogP of 2.34, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4-phenyldiazenylanilino)oxane-3,4,5-triol is sourced from PubChem (CID 2849165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).