[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)amino]urea

C21H15N3O6 — CID 162511997

IUPAC[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)amino]urea
SMILESNC(=O)NNc1c(O)ccc2c1Oc1cc(O)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C21H15N3O6/c22-20(28)24-23-17-15(26)8-7-14-18(17)29-16-9-10(25)5-6-13(16)21(14)12-4-2-1-3-11(12)19(27)30-21/h1-9,23,25-26H,(H3,22,24,28)
InChIKeyBIRABKXVVIDAHN-UHFFFAOYSA-N
MW405.37 g/mol
LogP2.66
Rot. Bonds2

About [(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)amino]urea

[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)amino]urea (PubChem CID 162511997) has the molecular formula C21H15N3O6 and a molecular weight of 405.37 g/mol. Its IUPAC name is [(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)amino]urea.

Molecular Properties

Compound Name[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)amino]urea
PubChem CID162511997
Molecular FormulaC21H15N3O6
Molecular Weight405.37 g/mol
Exact Mass405.10
IUPAC Name[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)amino]urea
SMILESNC(=O)NNc1c(O)ccc2c1Oc1cc(O)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C21H15N3O6/c22-20(28)24-23-17-15(26)8-7-14-18(17)29-16-9-10(25)5-6-13(16)21(14)12-4-2-1-3-11(12)19(27)30-21/h1-9,23,25-26H,(H3,22,24,28)
InChIKeyBIRABKXVVIDAHN-UHFFFAOYSA-N
XLogP2.66
TPSA143.14 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 52.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carboxylic acid
CID 14647123
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;prop-2-enamide
CID 18433884
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenylsulfanylurea
CID 87830871
3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one
CID 14876464
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol
CID 70117084
(Z)-4-amino-4-oxobut-2-enoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 70418508
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;diphenylmethanone
CID 68707787
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560

Frequently Asked Questions

What is the IUPAC name of [(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)amino]urea?
The IUPAC name of [(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)amino]urea (CID 162511997) is [(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)amino]urea.
What is the SMILES notation for [(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)amino]urea?
The canonical SMILES for [(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)amino]urea is NC(=O)NNc1c(O)ccc2c1Oc1cc(O)ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of [(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)amino]urea?
The InChIKey is BIRABKXVVIDAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O6/c22-20(28)24-23-17-15(26)8-7-14-18(17)29-16-9-10(25)5-6-13(16)21(14)12-4-2-1-3-11(12)19(27)30-21/h1-9,23,25-26H,(H3,22,24,28).
What are the key properties of [(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)amino]urea?
[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)amino]urea has a molecular weight of 405.37 g/mol, XLogP of 2.66, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)amino]urea is sourced from PubChem (CID 162511997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).