5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride

C21H16ClNO5 — CID 67619048

IUPAC5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride
SMILESCl.NCc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C21H15NO5.ClH/c22-10-11-1-4-14-17(7-11)21(27-20(14)25)15-5-2-12(23)8-18(15)26-19-9-13(24)3-6-16(19)21;/h1-9,23-24H,10,22H2;1H
InChIKeyWBQRNBVPPHNUFJ-UHFFFAOYSA-N
MW397.81 g/mol
LogP3.55
Rot. Bonds1

About 5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride

5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride (PubChem CID 67619048) has the molecular formula C21H16ClNO5 and a molecular weight of 397.81 g/mol. Its IUPAC name is 5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride.

Molecular Properties

Compound Name5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride
PubChem CID67619048
Molecular FormulaC21H16ClNO5
Molecular Weight397.81 g/mol
Exact Mass397.07
IUPAC Name5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride
SMILESCl.NCc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C21H15NO5.ClH/c22-10-11-1-4-14-17(7-11)21(27-20(14)25)15-5-2-12(23)8-18(15)26-19-9-13(24)3-6-16(19)21;/h1-9,23-24H,10,22H2;1H
InChIKeyWBQRNBVPPHNUFJ-UHFFFAOYSA-N
XLogP3.55
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.81
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride?
The IUPAC name of 5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride (CID 67619048) is 5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride.
What is the SMILES notation for 5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride?
The canonical SMILES for 5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride is Cl.NCc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of 5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride?
The InChIKey is WBQRNBVPPHNUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO5.ClH/c22-10-11-1-4-14-17(7-11)21(27-20(14)25)15-5-2-12(23)8-18(15)26-19-9-13(24)3-6-16(19)21;/h1-9,23-24H,10,22H2;1H.
What are the key properties of 5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride?
5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride has a molecular weight of 397.81 g/mol, XLogP of 3.55, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride is sourced from PubChem (CID 67619048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).