5-(3-iodophenoxy)-2-nitrobenzoic acid

C13H8INO5 — CID 43216913

IUPAC5-(3-iodophenoxy)-2-nitrobenzoic acid
SMILESO=C(O)c1cc(Oc2cccc(I)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H8INO5/c14-8-2-1-3-9(6-8)20-10-4-5-12(15(18)19)11(7-10)13(16)17/h1-7H,(H,16,17)
InChIKeyYPANIRCTCSTOIY-UHFFFAOYSA-N
MW385.11 g/mol
LogP3.69
Rot. Bonds4

About 5-(3-iodophenoxy)-2-nitrobenzoic acid

5-(3-iodophenoxy)-2-nitrobenzoic acid (PubChem CID 43216913) has the molecular formula C13H8INO5 and a molecular weight of 385.11 g/mol. Its IUPAC name is 5-(3-iodophenoxy)-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-(3-iodophenoxy)-2-nitrobenzoic acid
PubChem CID43216913
Molecular FormulaC13H8INO5
Molecular Weight385.11 g/mol
Exact Mass384.94
IUPAC Name5-(3-iodophenoxy)-2-nitrobenzoic acid
SMILESO=C(O)c1cc(Oc2cccc(I)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H8INO5/c14-8-2-1-3-9(6-8)20-10-4-5-12(15(18)19)11(7-10)13(16)17/h1-7H,(H,16,17)
InChIKeyYPANIRCTCSTOIY-UHFFFAOYSA-N
XLogP3.69
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.11
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-(3-fluorophenoxy)-2-nitrobenzoic acid
CID 16795814
5-(4-bromo-3-fluorophenoxy)-2-nitrobenzoic acid
CID 65203349
5-(4-chloro-3-fluorophenoxy)-2-nitrobenzoic acid
CID 82717911
CID 91046691
CID 91046691
3-(3-fluoro-4-nitrophenoxy)benzoic acid
CID 63941299
5-[(3-chloro-4-pyridinyl)oxy]-2-nitrobenzoic acid
CID 107077869
1-[4-(3-iodophenoxy)-3-nitrophenyl]ethanone
CID 9112145
2-[(3-iodophenoxy)methyl]-6-nitrobenzoic acid
CID 104825148
5-(3,6-dichloropyridazin-4-yl)oxy-2-nitrobenzoic acid
CID 107077783
5-[(4-cyano-3-pyridinyl)oxy]-2-nitrobenzoic acid
CID 107077781
5-[(3-bromo-5-chloro-2-pyridinyl)oxy]-2-nitrobenzoic acid
CID 107077846
5-(6-methylpyrimidin-4-yl)oxy-2-nitrobenzoic acid
CID 107077807

Frequently Asked Questions

What is the IUPAC name of 5-(3-iodophenoxy)-2-nitrobenzoic acid?
The IUPAC name of 5-(3-iodophenoxy)-2-nitrobenzoic acid (CID 43216913) is 5-(3-iodophenoxy)-2-nitrobenzoic acid.
What is the SMILES notation for 5-(3-iodophenoxy)-2-nitrobenzoic acid?
The canonical SMILES for 5-(3-iodophenoxy)-2-nitrobenzoic acid is O=C(O)c1cc(Oc2cccc(I)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(3-iodophenoxy)-2-nitrobenzoic acid?
The InChIKey is YPANIRCTCSTOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8INO5/c14-8-2-1-3-9(6-8)20-10-4-5-12(15(18)19)11(7-10)13(16)17/h1-7H,(H,16,17).
What are the key properties of 5-(3-iodophenoxy)-2-nitrobenzoic acid?
5-(3-iodophenoxy)-2-nitrobenzoic acid has a molecular weight of 385.11 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-iodophenoxy)-2-nitrobenzoic acid is sourced from PubChem (CID 43216913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).