2-(2,3-diiodohexoxy)-6-nitronaphthalene-1,4-dione

C16H15I2NO5 — CID 67897734

IUPAC2-(2,3-diiodohexoxy)-6-nitronaphthalene-1,4-dione
SMILESCCCC(I)C(I)COC1=CC(=O)c2cc([N+](=O)[O-])ccc2C1=O
InChIInChI=1S/C16H15I2NO5/c1-2-3-12(17)13(18)8-24-15-7-14(20)11-6-9(19(22)23)4-5-10(11)16(15)21/h4-7,12-13H,2-3,8H2,1H3
InChIKeyXLODRBGYLOEKHL-UHFFFAOYSA-N
MW555.11 g/mol
LogP4.28
Rot. Bonds7

About 2-(2,3-diiodohexoxy)-6-nitronaphthalene-1,4-dione

2-(2,3-diiodohexoxy)-6-nitronaphthalene-1,4-dione (PubChem CID 67897734) has the molecular formula C16H15I2NO5 and a molecular weight of 555.11 g/mol. Its IUPAC name is 2-(2,3-diiodohexoxy)-6-nitronaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(2,3-diiodohexoxy)-6-nitronaphthalene-1,4-dione
PubChem CID67897734
Molecular FormulaC16H15I2NO5
Molecular Weight555.11 g/mol
Exact Mass554.90
IUPAC Name2-(2,3-diiodohexoxy)-6-nitronaphthalene-1,4-dione
SMILESCCCC(I)C(I)COC1=CC(=O)c2cc([N+](=O)[O-])ccc2C1=O
InChIInChI=1S/C16H15I2NO5/c1-2-3-12(17)13(18)8-24-15-7-14(20)11-6-9(19(22)23)4-5-10(11)16(15)21/h4-7,12-13H,2-3,8H2,1H3
InChIKeyXLODRBGYLOEKHL-UHFFFAOYSA-N
XLogP4.28
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.11
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-diiodohexoxy)-6-nitronaphthalene-1,4-dione?
The IUPAC name of 2-(2,3-diiodohexoxy)-6-nitronaphthalene-1,4-dione (CID 67897734) is 2-(2,3-diiodohexoxy)-6-nitronaphthalene-1,4-dione.
What is the SMILES notation for 2-(2,3-diiodohexoxy)-6-nitronaphthalene-1,4-dione?
The canonical SMILES for 2-(2,3-diiodohexoxy)-6-nitronaphthalene-1,4-dione is CCCC(I)C(I)COC1=CC(=O)c2cc([N+](=O)[O-])ccc2C1=O.
What is the InChIKey of 2-(2,3-diiodohexoxy)-6-nitronaphthalene-1,4-dione?
The InChIKey is XLODRBGYLOEKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15I2NO5/c1-2-3-12(17)13(18)8-24-15-7-14(20)11-6-9(19(22)23)4-5-10(11)16(15)21/h4-7,12-13H,2-3,8H2,1H3.
What are the key properties of 2-(2,3-diiodohexoxy)-6-nitronaphthalene-1,4-dione?
2-(2,3-diiodohexoxy)-6-nitronaphthalene-1,4-dione has a molecular weight of 555.11 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-diiodohexoxy)-6-nitronaphthalene-1,4-dione is sourced from PubChem (CID 67897734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).