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

C21H16BrNO5 — CID 70191033

IUPAC5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrobromide
SMILESBr.NCc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C21H15NO5.BrH/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
InChIKeyMNROOMBNYUWTIW-UHFFFAOYSA-N
MW442.27 g/mol
LogP3.70
Rot. Bonds1

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

5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrobromide (PubChem CID 70191033) has the molecular formula C21H16BrNO5 and a molecular weight of 442.27 g/mol. Its IUPAC name is 5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrobromide.

Molecular Properties

Compound Name5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrobromide
PubChem CID70191033
Molecular FormulaC21H16BrNO5
Molecular Weight442.27 g/mol
Exact Mass441.02
IUPAC Name5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrobromide
SMILESBr.NCc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C21H15NO5.BrH/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
InChIKeyMNROOMBNYUWTIW-UHFFFAOYSA-N
XLogP3.70
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.27
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrobromide?
The IUPAC name of 5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrobromide (CID 70191033) is 5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrobromide.
What is the SMILES notation for 5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrobromide?
The canonical SMILES for 5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrobromide is Br.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;hydrobromide?
The InChIKey is MNROOMBNYUWTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO5.BrH/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;hydrobromide?
5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrobromide has a molecular weight of 442.27 g/mol, XLogP of 3.70, 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;hydrobromide is sourced from PubChem (CID 70191033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).