3-chloro-2-(4-iodophenoxy)-5-nitrobenzoic acid

C13H7ClINO5 — CID 107186775

IUPAC3-chloro-2-(4-iodophenoxy)-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(Cl)c1Oc1ccc(I)cc1
InChIInChI=1S/C13H7ClINO5/c14-11-6-8(16(19)20)5-10(13(17)18)12(11)21-9-3-1-7(15)2-4-9/h1-6H,(H,17,18)
InChIKeyWOEAZGNPXJLRLF-UHFFFAOYSA-N
MW419.56 g/mol
LogP4.34
Rot. Bonds4

About 3-chloro-2-(4-iodophenoxy)-5-nitrobenzoic acid

3-chloro-2-(4-iodophenoxy)-5-nitrobenzoic acid (PubChem CID 107186775) has the molecular formula C13H7ClINO5 and a molecular weight of 419.56 g/mol. Its IUPAC name is 3-chloro-2-(4-iodophenoxy)-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-chloro-2-(4-iodophenoxy)-5-nitrobenzoic acid
PubChem CID107186775
Molecular FormulaC13H7ClINO5
Molecular Weight419.56 g/mol
Exact Mass418.91
IUPAC Name3-chloro-2-(4-iodophenoxy)-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(Cl)c1Oc1ccc(I)cc1
InChIInChI=1S/C13H7ClINO5/c14-11-6-8(16(19)20)5-10(13(17)18)12(11)21-9-3-1-7(15)2-4-9/h1-6H,(H,17,18)
InChIKeyWOEAZGNPXJLRLF-UHFFFAOYSA-N
XLogP4.34
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 54.34
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

2-(4-bromophenoxy)-3-chloro-5-nitrobenzoic acid
CID 107186650
3-chloro-2-(2-chlorophenoxy)-5-nitrobenzoic acid
CID 107186652
2-(2-bromophenoxy)-3-chloro-5-nitrobenzoic acid
CID 107186728
3-chloro-2-(2-fluorophenoxy)-5-nitrobenzoic acid
CID 107186648
4-(2,6-dichloro-4-nitrophenoxy)aniline
CID 106891919
2-chloro-4-(4-nitrophenoxy)benzoic acid
CID 62944604
3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 107186692
1,3-bis(4-iodophenoxy)-5-nitrobenzene
CID 3092167
3-chloro-2-(3-nitrophenoxy)benzoic acid
CID 104629375
3-chloro-5-nitro-2-pentoxybenzoic acid
CID 107186793
CID 161054765
CID 161054765
3-chloro-2-[3-(dimethylamino)propoxy]-5-nitrobenzoic acid
CID 107186828

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(4-iodophenoxy)-5-nitrobenzoic acid?
The IUPAC name of 3-chloro-2-(4-iodophenoxy)-5-nitrobenzoic acid (CID 107186775) is 3-chloro-2-(4-iodophenoxy)-5-nitrobenzoic acid.
What is the SMILES notation for 3-chloro-2-(4-iodophenoxy)-5-nitrobenzoic acid?
The canonical SMILES for 3-chloro-2-(4-iodophenoxy)-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])cc(Cl)c1Oc1ccc(I)cc1.
What is the InChIKey of 3-chloro-2-(4-iodophenoxy)-5-nitrobenzoic acid?
The InChIKey is WOEAZGNPXJLRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClINO5/c14-11-6-8(16(19)20)5-10(13(17)18)12(11)21-9-3-1-7(15)2-4-9/h1-6H,(H,17,18).
What are the key properties of 3-chloro-2-(4-iodophenoxy)-5-nitrobenzoic acid?
3-chloro-2-(4-iodophenoxy)-5-nitrobenzoic acid has a molecular weight of 419.56 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(4-iodophenoxy)-5-nitrobenzoic acid is sourced from PubChem (CID 107186775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).