5-[diamino-(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione

C17H10N2O6 — CID 163589367

IUPAC5-[diamino-(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione
SMILESNC(N)(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C17H10N2O6/c18-17(19,7-1-3-9-11(5-7)15(22)24-13(9)20)8-2-4-10-12(6-8)16(23)25-14(10)21/h1-6H,18-19H2
InChIKeyGOEZKGDPLNZDMB-UHFFFAOYSA-N
MW338.28 g/mol
LogP0.43
Rot. Bonds2

About 5-[diamino-(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione

5-[diamino-(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione (PubChem CID 163589367) has the molecular formula C17H10N2O6 and a molecular weight of 338.28 g/mol. Its IUPAC name is 5-[diamino-(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[diamino-(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione
PubChem CID163589367
Molecular FormulaC17H10N2O6
Molecular Weight338.28 g/mol
Exact Mass338.05
IUPAC Name5-[diamino-(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione
SMILESNC(N)(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C17H10N2O6/c18-17(19,7-1-3-9-11(5-7)15(22)24-13(9)20)8-2-4-10-12(6-8)16(23)25-14(10)21/h1-6H,18-19H2
InChIKeyGOEZKGDPLNZDMB-UHFFFAOYSA-N
XLogP0.43
TPSA138.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-(1,1,2,2-tetrafluoro-2-phenylethyl)-2-benzofuran-1,3-dione
CID 118000599
5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione
CID 14597982
5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione
CID 14438321
5-[2-[4-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
CID 44717331
5-[4-(trifluoromethyl)phenyl]-2-benzofuran-1,3-dione
CID 89288630
5-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]phenyl]phenyl]-2-benzofuran-1,3-dione
CID 102372125
5-fluoro-2-benzofuran-1,3-dione
CID 159746884
benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
CID 159673650
3-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]benzoic acid
CID 89484684
5-thiophen-2-yl-2-benzofuran-1,3-dione
CID 16768871
2-benzofuran-1,3-dione
CID 163894732
2-benzofuran-1,3-dione
CID 123741998

Frequently Asked Questions

What is the IUPAC name of 5-[diamino-(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione?
The IUPAC name of 5-[diamino-(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione (CID 163589367) is 5-[diamino-(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[diamino-(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[diamino-(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione is NC(N)(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of 5-[diamino-(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione?
The InChIKey is GOEZKGDPLNZDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N2O6/c18-17(19,7-1-3-9-11(5-7)15(22)24-13(9)20)8-2-4-10-12(6-8)16(23)25-14(10)21/h1-6H,18-19H2.
What are the key properties of 5-[diamino-(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione?
5-[diamino-(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione has a molecular weight of 338.28 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[diamino-(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 163589367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).