5,6-diamino-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

C20H12Cl2N2O5 — CID 67570326

IUPAC5,6-diamino-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESNc1c(N)c(Cl)c2c(c1Cl)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C20H12Cl2N2O5/c21-15-13-14(16(22)18(24)17(15)23)20(29-19(13)27)9-3-1-7(25)5-11(9)28-12-6-8(26)2-4-10(12)20/h1-6,25-26H,23-24H2
InChIKeyDBNNRCLRKSHVDK-UHFFFAOYSA-N
MW431.23 g/mol
LogP4.14
Rot. Bonds

About 5,6-diamino-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

5,6-diamino-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 67570326) has the molecular formula C20H12Cl2N2O5 and a molecular weight of 431.23 g/mol. Its IUPAC name is 5,6-diamino-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name5,6-diamino-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID67570326
Molecular FormulaC20H12Cl2N2O5
Molecular Weight431.23 g/mol
Exact Mass430.01
IUPAC Name5,6-diamino-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESNc1c(N)c(Cl)c2c(c1Cl)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C20H12Cl2N2O5/c21-15-13-14(16(22)18(24)17(15)23)20(29-19(13)27)9-3-1-7(25)5-11(9)28-12-6-8(26)2-4-10(12)20/h1-6,25-26H,23-24H2
InChIKeyDBNNRCLRKSHVDK-UHFFFAOYSA-N
XLogP4.14
TPSA128.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.23
LogP ≤ 54.14
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-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 5,6-diamino-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 67570326) is 5,6-diamino-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 5,6-diamino-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 5,6-diamino-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is Nc1c(N)c(Cl)c2c(c1Cl)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of 5,6-diamino-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is DBNNRCLRKSHVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2N2O5/c21-15-13-14(16(22)18(24)17(15)23)20(29-19(13)27)9-3-1-7(25)5-11(9)28-12-6-8(26)2-4-10(12)20/h1-6,25-26H,23-24H2.
What are the key properties of 5,6-diamino-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
5,6-diamino-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 431.23 g/mol, XLogP of 4.14, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diamino-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 67570326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).