5-(2,8-dihydroxy-4-iodo-5,6-dioxonaphthalen-1-yl)-4,6-dihydroxy-8-iodonaphthalene-1,2-dione

C20H8I2O8 — CID 130383929

IUPAC5-(2,8-dihydroxy-4-iodo-5,6-dioxonaphthalen-1-yl)-4,6-dihydroxy-8-iodonaphthalene-1,2-dione
SMILESO=C1C=C(O)c2c(c(I)cc(O)c2-c2c(O)cc(I)c3c2C(O)=CC(=O)C3=O)C1=O
InChIInChI=1S/C20H8I2O8/c21-5-1-7(23)17(15-9(25)3-11(27)19(29)13(5)15)18-8(24)2-6(22)14-16(18)10(26)4-12(28)20(14)30/h1-4,23-26H
InChIKeyVPIZNPFCBUFANQ-UHFFFAOYSA-N
MW630.08 g/mol
LogP3.30
Rot. Bonds1

About 5-(2,8-dihydroxy-4-iodo-5,6-dioxonaphthalen-1-yl)-4,6-dihydroxy-8-iodonaphthalene-1,2-dione

5-(2,8-dihydroxy-4-iodo-5,6-dioxonaphthalen-1-yl)-4,6-dihydroxy-8-iodonaphthalene-1,2-dione (PubChem CID 130383929) has the molecular formula C20H8I2O8 and a molecular weight of 630.08 g/mol. Its IUPAC name is 5-(2,8-dihydroxy-4-iodo-5,6-dioxonaphthalen-1-yl)-4,6-dihydroxy-8-iodonaphthalene-1,2-dione.

Molecular Properties

Compound Name5-(2,8-dihydroxy-4-iodo-5,6-dioxonaphthalen-1-yl)-4,6-dihydroxy-8-iodonaphthalene-1,2-dione
PubChem CID130383929
Molecular FormulaC20H8I2O8
Molecular Weight630.08 g/mol
Exact Mass629.83
IUPAC Name5-(2,8-dihydroxy-4-iodo-5,6-dioxonaphthalen-1-yl)-4,6-dihydroxy-8-iodonaphthalene-1,2-dione
SMILESO=C1C=C(O)c2c(c(I)cc(O)c2-c2c(O)cc(I)c3c2C(O)=CC(=O)C3=O)C1=O
InChIInChI=1S/C20H8I2O8/c21-5-1-7(23)17(15-9(25)3-11(27)19(29)13(5)15)18-8(24)2-6(22)14-16(18)10(26)4-12(28)20(14)30/h1-4,23-26H
InChIKeyVPIZNPFCBUFANQ-UHFFFAOYSA-N
XLogP3.30
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.08
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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8-amino-4,5,7-trihydroxy-1-iminonaphthalen-2-one
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CID 175981713

Frequently Asked Questions

What is the IUPAC name of 5-(2,8-dihydroxy-4-iodo-5,6-dioxonaphthalen-1-yl)-4,6-dihydroxy-8-iodonaphthalene-1,2-dione?
The IUPAC name of 5-(2,8-dihydroxy-4-iodo-5,6-dioxonaphthalen-1-yl)-4,6-dihydroxy-8-iodonaphthalene-1,2-dione (CID 130383929) is 5-(2,8-dihydroxy-4-iodo-5,6-dioxonaphthalen-1-yl)-4,6-dihydroxy-8-iodonaphthalene-1,2-dione.
What is the SMILES notation for 5-(2,8-dihydroxy-4-iodo-5,6-dioxonaphthalen-1-yl)-4,6-dihydroxy-8-iodonaphthalene-1,2-dione?
The canonical SMILES for 5-(2,8-dihydroxy-4-iodo-5,6-dioxonaphthalen-1-yl)-4,6-dihydroxy-8-iodonaphthalene-1,2-dione is O=C1C=C(O)c2c(c(I)cc(O)c2-c2c(O)cc(I)c3c2C(O)=CC(=O)C3=O)C1=O.
What is the InChIKey of 5-(2,8-dihydroxy-4-iodo-5,6-dioxonaphthalen-1-yl)-4,6-dihydroxy-8-iodonaphthalene-1,2-dione?
The InChIKey is VPIZNPFCBUFANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8I2O8/c21-5-1-7(23)17(15-9(25)3-11(27)19(29)13(5)15)18-8(24)2-6(22)14-16(18)10(26)4-12(28)20(14)30/h1-4,23-26H.
What are the key properties of 5-(2,8-dihydroxy-4-iodo-5,6-dioxonaphthalen-1-yl)-4,6-dihydroxy-8-iodonaphthalene-1,2-dione?
5-(2,8-dihydroxy-4-iodo-5,6-dioxonaphthalen-1-yl)-4,6-dihydroxy-8-iodonaphthalene-1,2-dione has a molecular weight of 630.08 g/mol, XLogP of 3.30, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,8-dihydroxy-4-iodo-5,6-dioxonaphthalen-1-yl)-4,6-dihydroxy-8-iodonaphthalene-1,2-dione is sourced from PubChem (CID 130383929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).