(1,3-dihydroxy-4-oxo-3H-naphthalen-2-yl)-phenyliodanium

C16H12IO3+ — CID 154612603

IUPAC(1,3-dihydroxy-4-oxo-3H-naphthalen-2-yl)-phenyliodanium
SMILESO=C1c2ccccc2C(O)=C([I+]c2ccccc2)C1O
InChIInChI=1S/C16H11IO3/c18-14-11-8-4-5-9-12(11)15(19)16(20)13(14)17-10-6-2-1-3-7-10/h1-9,16,20H/p+1
InChIKeyIDWQKYBVCQRTFL-UHFFFAOYSA-O
MW379.17 g/mol
LogP-0.57
Rot. Bonds2

About (1,3-dihydroxy-4-oxo-3H-naphthalen-2-yl)-phenyliodanium

(1,3-dihydroxy-4-oxo-3H-naphthalen-2-yl)-phenyliodanium (PubChem CID 154612603) has the molecular formula C16H12IO3+ and a molecular weight of 379.17 g/mol. Its IUPAC name is (1,3-dihydroxy-4-oxo-3H-naphthalen-2-yl)-phenyliodanium.

Molecular Properties

Compound Name(1,3-dihydroxy-4-oxo-3H-naphthalen-2-yl)-phenyliodanium
PubChem CID154612603
Molecular FormulaC16H12IO3+
Molecular Weight379.17 g/mol
Exact Mass378.98
IUPAC Name(1,3-dihydroxy-4-oxo-3H-naphthalen-2-yl)-phenyliodanium
SMILESO=C1c2ccccc2C(O)=C([I+]c2ccccc2)C1O
InChIInChI=1S/C16H11IO3/c18-14-11-8-4-5-9-12(11)15(19)16(20)13(14)17-10-6-2-1-3-7-10/h1-9,16,20H/p+1
InChIKeyIDWQKYBVCQRTFL-UHFFFAOYSA-O
XLogP-0.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.17
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dihydroxy-4-oxo-3H-naphthalen-2-yl)-phenyliodanium?
The IUPAC name of (1,3-dihydroxy-4-oxo-3H-naphthalen-2-yl)-phenyliodanium (CID 154612603) is (1,3-dihydroxy-4-oxo-3H-naphthalen-2-yl)-phenyliodanium.
What is the SMILES notation for (1,3-dihydroxy-4-oxo-3H-naphthalen-2-yl)-phenyliodanium?
The canonical SMILES for (1,3-dihydroxy-4-oxo-3H-naphthalen-2-yl)-phenyliodanium is O=C1c2ccccc2C(O)=C([I+]c2ccccc2)C1O.
What is the InChIKey of (1,3-dihydroxy-4-oxo-3H-naphthalen-2-yl)-phenyliodanium?
The InChIKey is IDWQKYBVCQRTFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H11IO3/c18-14-11-8-4-5-9-12(11)15(19)16(20)13(14)17-10-6-2-1-3-7-10/h1-9,16,20H/p+1.
What are the key properties of (1,3-dihydroxy-4-oxo-3H-naphthalen-2-yl)-phenyliodanium?
(1,3-dihydroxy-4-oxo-3H-naphthalen-2-yl)-phenyliodanium has a molecular weight of 379.17 g/mol, XLogP of -0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dihydroxy-4-oxo-3H-naphthalen-2-yl)-phenyliodanium is sourced from PubChem (CID 154612603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).