1'-amino-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

C21H15NO3 — CID 139650522

IUPAC1'-amino-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1cc(N)c2c(c1)Oc1ccccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C21H15NO3/c1-12-10-16(22)19-18(11-12)24-17-9-5-4-8-15(17)21(19)14-7-3-2-6-13(14)20(23)25-21/h2-11H,22H2,1H3
InChIKeyPQMURMHMYIIRKQ-UHFFFAOYSA-N
MW329.36 g/mol
LogP4.15
Rot. Bonds

About 1'-amino-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

1'-amino-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139650522) has the molecular formula C21H15NO3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 1'-amino-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name1'-amino-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID139650522
Molecular FormulaC21H15NO3
Molecular Weight329.36 g/mol
Exact Mass329.11
IUPAC Name1'-amino-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1cc(N)c2c(c1)Oc1ccccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C21H15NO3/c1-12-10-16(22)19-18(11-12)24-17-9-5-4-8-15(17)21(19)14-7-3-2-6-13(14)20(23)25-21/h2-11H,22H2,1H3
InChIKeyPQMURMHMYIIRKQ-UHFFFAOYSA-N
XLogP4.15
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,6-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 70425072
7'-amino-1'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727176
3'-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 19829084
7'-amino-1'-(2-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727183
1'-amino-6'-phenylmethoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139852038
1',2'-bis(N-(3-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 175711330
4-(2,5-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 70408753
3'-methyl-6'-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58112656
3,3-bis(4-amino-2,3-dimethylphenyl)-2-benzofuran-1-one
CID 70116020
3,3-bis(4-amino-3,5-dimethylphenyl)-2-benzofuran-1-one
CID 18624417
7'-amino-1'-(2,4-dimethyl-3-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727163
1'-[cyclohexyl(methyl)amino]-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139660828

Frequently Asked Questions

What is the IUPAC name of 1'-amino-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 1'-amino-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139650522) is 1'-amino-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 1'-amino-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 1'-amino-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is Cc1cc(N)c2c(c1)Oc1ccccc1C21OC(=O)c2ccccc21.
What is the InChIKey of 1'-amino-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is PQMURMHMYIIRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO3/c1-12-10-16(22)19-18(11-12)24-17-9-5-4-8-15(17)21(19)14-7-3-2-6-13(14)20(23)25-21/h2-11H,22H2,1H3.
What are the key properties of 1'-amino-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
1'-amino-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 329.36 g/mol, XLogP of 4.15, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-amino-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139650522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).