5,6-diamino-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

C20H14N2O5 — CID 10666340

IUPAC5,6-diamino-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESNc1cc2c(cc1N)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C20H14N2O5/c21-15-7-11-14(8-16(15)22)20(27-19(11)25)12-3-1-9(23)5-17(12)26-18-6-10(24)2-4-13(18)20/h1-8,23-24H,21-22H2
InChIKeyLTYUPYUWXRTNFQ-UHFFFAOYSA-N
MW362.34 g/mol
LogP2.83
Rot. Bonds

About 5,6-diamino-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

5,6-diamino-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 10666340) has the molecular formula C20H14N2O5 and a molecular weight of 362.34 g/mol. Its IUPAC name is 5,6-diamino-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name5,6-diamino-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID10666340
Molecular FormulaC20H14N2O5
Molecular Weight362.34 g/mol
Exact Mass362.09
IUPAC Name5,6-diamino-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESNc1cc2c(cc1N)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C20H14N2O5/c21-15-7-11-14(8-16(15)22)20(27-19(11)25)12-3-1-9(23)5-17(12)26-18-6-10(24)2-4-13(18)20/h1-8,23-24H,21-22H2
InChIKeyLTYUPYUWXRTNFQ-UHFFFAOYSA-N
XLogP2.83
TPSA128.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-diamino-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 5,6-diamino-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 10666340) is 5,6-diamino-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 5,6-diamino-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 5,6-diamino-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is Nc1cc2c(cc1N)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of 5,6-diamino-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is LTYUPYUWXRTNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O5/c21-15-7-11-14(8-16(15)22)20(27-19(11)25)12-3-1-9(23)5-17(12)26-18-6-10(24)2-4-13(18)20/h1-8,23-24H,21-22H2.
What are the key properties of 5,6-diamino-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
5,6-diamino-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 362.34 g/mol, XLogP of 2.83, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diamino-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 10666340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).