4-(2-iodo-4-nitrophenoxy)benzoic acid

C13H8INO5 — CID 66092885

IUPAC4-(2-iodo-4-nitrophenoxy)benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc([N+](=O)[O-])cc2I)cc1
InChIInChI=1S/C13H8INO5/c14-11-7-9(15(18)19)3-6-12(11)20-10-4-1-8(2-5-10)13(16)17/h1-7H,(H,16,17)
InChIKeyZMDIHLJZYDJBMG-UHFFFAOYSA-N
MW385.11 g/mol
LogP3.69
Rot. Bonds4

About 4-(2-iodo-4-nitrophenoxy)benzoic acid

4-(2-iodo-4-nitrophenoxy)benzoic acid (PubChem CID 66092885) has the molecular formula C13H8INO5 and a molecular weight of 385.11 g/mol. Its IUPAC name is 4-(2-iodo-4-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name4-(2-iodo-4-nitrophenoxy)benzoic acid
PubChem CID66092885
Molecular FormulaC13H8INO5
Molecular Weight385.11 g/mol
Exact Mass384.94
IUPAC Name4-(2-iodo-4-nitrophenoxy)benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc([N+](=O)[O-])cc2I)cc1
InChIInChI=1S/C13H8INO5/c14-11-7-9(15(18)19)3-6-12(11)20-10-4-1-8(2-5-10)13(16)17/h1-7H,(H,16,17)
InChIKeyZMDIHLJZYDJBMG-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

3-methoxy-4-(4-nitrophenoxy)benzoic acid
CID 61395589
4-(5-fluoro-4-iodo-2-nitrophenoxy)benzoic acid
CID 66102449
2-[3-(2-iodo-4-nitrophenoxy)phenyl]acetic acid
CID 66093714
[3,4-bis(4-nitrophenoxy)phenyl]-phenylmethanone
CID 139816675
4-bromo-2-(2-iodo-4-nitrophenoxy)benzoic acid
CID 66093715
2-(2-iodo-4-nitrophenoxy)-3-methylbenzoic acid
CID 66093093
4-(3-amino-5-nitrophenoxy)benzoic acid
CID 174260769
2-iodo-4-nitro-1-(trifluoromethoxy)benzene
CID 56604200
cesium;hydride;4-nitrobenzoic acid
CID 174438488
4-(4-methoxy-3-nitrophenoxy)benzoic acid
CID 103201557
4-(5-chloro-2-nitrophenoxy)benzoic acid
CID 62306362
5-fluoro-2-(4-nitrophenoxy)benzoic acid
CID 61032286

Frequently Asked Questions

What is the IUPAC name of 4-(2-iodo-4-nitrophenoxy)benzoic acid?
The IUPAC name of 4-(2-iodo-4-nitrophenoxy)benzoic acid (CID 66092885) is 4-(2-iodo-4-nitrophenoxy)benzoic acid.
What is the SMILES notation for 4-(2-iodo-4-nitrophenoxy)benzoic acid?
The canonical SMILES for 4-(2-iodo-4-nitrophenoxy)benzoic acid is O=C(O)c1ccc(Oc2ccc([N+](=O)[O-])cc2I)cc1.
What is the InChIKey of 4-(2-iodo-4-nitrophenoxy)benzoic acid?
The InChIKey is ZMDIHLJZYDJBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8INO5/c14-11-7-9(15(18)19)3-6-12(11)20-10-4-1-8(2-5-10)13(16)17/h1-7H,(H,16,17).
What are the key properties of 4-(2-iodo-4-nitrophenoxy)benzoic acid?
4-(2-iodo-4-nitrophenoxy)benzoic 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 4-(2-iodo-4-nitrophenoxy)benzoic acid is sourced from PubChem (CID 66092885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).