2-bromo-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)acetamide

C22H14BrNO6 — CID 18408292

IUPAC2-bromo-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)acetamide
SMILESO=C(CBr)Nc1cccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C22H14BrNO6/c23-10-19(27)24-16-3-1-2-15-20(16)21(28)30-22(15)13-6-4-11(25)8-17(13)29-18-9-12(26)5-7-14(18)22/h1-9,25-26H,10H2,(H,24,27)
InChIKeyWAHFWYDKMCBCNV-UHFFFAOYSA-N
MW468.26 g/mol
LogP4.00
Rot. Bonds2

About 2-bromo-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)acetamide

2-bromo-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)acetamide (PubChem CID 18408292) has the molecular formula C22H14BrNO6 and a molecular weight of 468.26 g/mol. Its IUPAC name is 2-bromo-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)acetamide.

Molecular Properties

Compound Name2-bromo-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)acetamide
PubChem CID18408292
Molecular FormulaC22H14BrNO6
Molecular Weight468.26 g/mol
Exact Mass467.00
IUPAC Name2-bromo-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)acetamide
SMILESO=C(CBr)Nc1cccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C22H14BrNO6/c23-10-19(27)24-16-3-1-2-15-20(16)21(28)30-22(15)13-6-4-11(25)8-17(13)29-18-9-12(26)5-7-14(18)22/h1-9,25-26H,10H2,(H,24,27)
InChIKeyWAHFWYDKMCBCNV-UHFFFAOYSA-N
XLogP4.00
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.26
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-Aminofluorescein
CID 76845
Fluorescein 5-maleimide
CID 122038
6-Amino-3',6'-dihydroxyspiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one
CID 103924
2-[(3-Hydroxy-5-phenoxybenzoyl)amino]benzoic acid
CID 44586799
2-[(3-Hydroxy-5-phenoxy-4-phenylbenzoyl)amino]benzoic acid
CID 44586801
N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)benzamide
CID 19074003
N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)prop-2-enamide
CID 21999528
Daf-FM
CID 10431792
Acetamidofluorescein
CID 134089
2-(3-Hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodoacetyl)amino]benzoic acid
CID 3283879
(E)-4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-4-oxobut-2-enoic acid
CID 15372227
5-Iodoacetamidofluorescein
CID 123822

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)acetamide?
The IUPAC name of 2-bromo-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)acetamide (CID 18408292) is 2-bromo-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)acetamide.
What is the SMILES notation for 2-bromo-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)acetamide?
The canonical SMILES for 2-bromo-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)acetamide is O=C(CBr)Nc1cccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of 2-bromo-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)acetamide?
The InChIKey is WAHFWYDKMCBCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrNO6/c23-10-19(27)24-16-3-1-2-15-20(16)21(28)30-22(15)13-6-4-11(25)8-17(13)29-18-9-12(26)5-7-14(18)22/h1-9,25-26H,10H2,(H,24,27).
What are the key properties of 2-bromo-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)acetamide?
2-bromo-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)acetamide has a molecular weight of 468.26 g/mol, XLogP of 4.00, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)acetamide is sourced from PubChem (CID 18408292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).