5-amino-3',6'-dihydroxy-6-nitrospiro[2-benzofuran-3,9'-xanthene]-1-one

C20H12N2O7 — CID 10763072

IUPAC5-amino-3',6'-dihydroxy-6-nitrospiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESNc1cc2c(cc1[N+](=O)[O-])C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C20H12N2O7/c21-15-8-14-11(7-16(15)22(26)27)19(25)29-20(14)12-3-1-9(23)5-17(12)28-18-6-10(24)2-4-13(18)20/h1-8,23-24H,21H2
InChIKeyMRDXZTUJOJTMQI-UHFFFAOYSA-N
MW392.32 g/mol
LogP3.16
Rot. Bonds1

About 5-amino-3',6'-dihydroxy-6-nitrospiro[2-benzofuran-3,9'-xanthene]-1-one

5-amino-3',6'-dihydroxy-6-nitrospiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 10763072) has the molecular formula C20H12N2O7 and a molecular weight of 392.32 g/mol. Its IUPAC name is 5-amino-3',6'-dihydroxy-6-nitrospiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name5-amino-3',6'-dihydroxy-6-nitrospiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID10763072
Molecular FormulaC20H12N2O7
Molecular Weight392.32 g/mol
Exact Mass392.06
IUPAC Name5-amino-3',6'-dihydroxy-6-nitrospiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESNc1cc2c(cc1[N+](=O)[O-])C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C20H12N2O7/c21-15-8-14-11(7-16(15)22(26)27)19(25)29-20(14)12-3-1-9(23)5-17(12)28-18-6-10(24)2-4-13(18)20/h1-8,23-24H,21H2
InChIKeyMRDXZTUJOJTMQI-UHFFFAOYSA-N
XLogP3.16
TPSA145.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-amino-3',6'-dihydroxy-6-nitrospiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 5-amino-3',6'-dihydroxy-6-nitrospiro[2-benzofuran-3,9'-xanthene]-1-one (CID 10763072) is 5-amino-3',6'-dihydroxy-6-nitrospiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 5-amino-3',6'-dihydroxy-6-nitrospiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 5-amino-3',6'-dihydroxy-6-nitrospiro[2-benzofuran-3,9'-xanthene]-1-one is Nc1cc2c(cc1[N+](=O)[O-])C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of 5-amino-3',6'-dihydroxy-6-nitrospiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is MRDXZTUJOJTMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O7/c21-15-8-14-11(7-16(15)22(26)27)19(25)29-20(14)12-3-1-9(23)5-17(12)28-18-6-10(24)2-4-13(18)20/h1-8,23-24H,21H2.
What are the key properties of 5-amino-3',6'-dihydroxy-6-nitrospiro[2-benzofuran-3,9'-xanthene]-1-one?
5-amino-3',6'-dihydroxy-6-nitrospiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 392.32 g/mol, XLogP of 3.16, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3',6'-dihydroxy-6-nitrospiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 10763072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).