3-iodosyl-4,5-dinitronaphthalene-2-carboxylic acid

C11H5IN2O7 — CID 23357741

IUPAC3-iodosyl-4,5-dinitronaphthalene-2-carboxylic acid
SMILESO=Ic1c(C(=O)O)cc2cccc([N+](=O)[O-])c2c1[N+](=O)[O-]
InChIInChI=1S/C11H5IN2O7/c15-11(16)6-4-5-2-1-3-7(13(18)19)8(5)10(14(20)21)9(6)12-17/h1-4H,(H,15,16)
InChIKeyJYMAASSQZASHEI-UHFFFAOYSA-N
MW404.07 g/mol
LogP2.84
Rot. Bonds4

About 3-iodosyl-4,5-dinitronaphthalene-2-carboxylic acid

3-iodosyl-4,5-dinitronaphthalene-2-carboxylic acid (PubChem CID 23357741) has the molecular formula C11H5IN2O7 and a molecular weight of 404.07 g/mol. Its IUPAC name is 3-iodosyl-4,5-dinitronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-iodosyl-4,5-dinitronaphthalene-2-carboxylic acid
PubChem CID23357741
Molecular FormulaC11H5IN2O7
Molecular Weight404.07 g/mol
Exact Mass403.91
IUPAC Name3-iodosyl-4,5-dinitronaphthalene-2-carboxylic acid
SMILESO=Ic1c(C(=O)O)cc2cccc([N+](=O)[O-])c2c1[N+](=O)[O-]
InChIInChI=1S/C11H5IN2O7/c15-11(16)6-4-5-2-1-3-7(13(18)19)8(5)10(14(20)21)9(6)12-17/h1-4H,(H,15,16)
InChIKeyJYMAASSQZASHEI-UHFFFAOYSA-N
XLogP2.84
TPSA140.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.07
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

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CID 141387922
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sodium;hydride;2-nitrobenzoic acid
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4-nitrophenanthrene
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Frequently Asked Questions

What is the IUPAC name of 3-iodosyl-4,5-dinitronaphthalene-2-carboxylic acid?
The IUPAC name of 3-iodosyl-4,5-dinitronaphthalene-2-carboxylic acid (CID 23357741) is 3-iodosyl-4,5-dinitronaphthalene-2-carboxylic acid.
What is the SMILES notation for 3-iodosyl-4,5-dinitronaphthalene-2-carboxylic acid?
The canonical SMILES for 3-iodosyl-4,5-dinitronaphthalene-2-carboxylic acid is O=Ic1c(C(=O)O)cc2cccc([N+](=O)[O-])c2c1[N+](=O)[O-].
What is the InChIKey of 3-iodosyl-4,5-dinitronaphthalene-2-carboxylic acid?
The InChIKey is JYMAASSQZASHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5IN2O7/c15-11(16)6-4-5-2-1-3-7(13(18)19)8(5)10(14(20)21)9(6)12-17/h1-4H,(H,15,16).
What are the key properties of 3-iodosyl-4,5-dinitronaphthalene-2-carboxylic acid?
3-iodosyl-4,5-dinitronaphthalene-2-carboxylic acid has a molecular weight of 404.07 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodosyl-4,5-dinitronaphthalene-2-carboxylic acid is sourced from PubChem (CID 23357741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).