5-iodo-2-(2,2,2-trichloroethoxycarbonylamino)benzoic acid

C10H7Cl3INO4 — CID 22046709

IUPAC5-iodo-2-(2,2,2-trichloroethoxycarbonylamino)benzoic acid
SMILESO=C(Nc1ccc(I)cc1C(=O)O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C10H7Cl3INO4/c11-10(12,13)4-19-9(18)15-7-2-1-5(14)3-6(7)8(16)17/h1-3H,4H2,(H,15,18)(H,16,17)
InChIKeyWWZSMPGWHZPCDT-UHFFFAOYSA-N
MW438.43 g/mol
LogP3.91
Rot. Bonds3

About 5-iodo-2-(2,2,2-trichloroethoxycarbonylamino)benzoic acid

5-iodo-2-(2,2,2-trichloroethoxycarbonylamino)benzoic acid (PubChem CID 22046709) has the molecular formula C10H7Cl3INO4 and a molecular weight of 438.43 g/mol. Its IUPAC name is 5-iodo-2-(2,2,2-trichloroethoxycarbonylamino)benzoic acid.

Molecular Properties

Compound Name5-iodo-2-(2,2,2-trichloroethoxycarbonylamino)benzoic acid
PubChem CID22046709
Molecular FormulaC10H7Cl3INO4
Molecular Weight438.43 g/mol
Exact Mass436.85
IUPAC Name5-iodo-2-(2,2,2-trichloroethoxycarbonylamino)benzoic acid
SMILESO=C(Nc1ccc(I)cc1C(=O)O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C10H7Cl3INO4/c11-10(12,13)4-19-9(18)15-7-2-1-5(14)3-6(7)8(16)17/h1-3H,4H2,(H,15,18)(H,16,17)
InChIKeyWWZSMPGWHZPCDT-UHFFFAOYSA-N
XLogP3.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 61170588
2-(2,2-dimethylbutanoylamino)-5-iodobenzoic acid
CID 55178842
5-fluoro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 61170206
5-iodo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606431
5-iodo-2-[(2-methoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 63111670
2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-5-iodobenzoic acid
CID 103929880
5-iodo-2-(methylcarbamoylamino)benzoic acid
CID 63111629
2-(2,2-dimethylpropylcarbamoylamino)-5-iodobenzoic acid
CID 63111409
2-(2-chloroprop-2-enylcarbamoylamino)-5-iodobenzoic acid
CID 113464792
2-(ethylamino)-5-iodobenzoic acid
CID 68830634
2-[(2-chloro-5-hydroxybenzoyl)amino]-5-iodobenzoic acid
CID 106500272
5-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 63110726

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(2,2,2-trichloroethoxycarbonylamino)benzoic acid?
The IUPAC name of 5-iodo-2-(2,2,2-trichloroethoxycarbonylamino)benzoic acid (CID 22046709) is 5-iodo-2-(2,2,2-trichloroethoxycarbonylamino)benzoic acid.
What is the SMILES notation for 5-iodo-2-(2,2,2-trichloroethoxycarbonylamino)benzoic acid?
The canonical SMILES for 5-iodo-2-(2,2,2-trichloroethoxycarbonylamino)benzoic acid is O=C(Nc1ccc(I)cc1C(=O)O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 5-iodo-2-(2,2,2-trichloroethoxycarbonylamino)benzoic acid?
The InChIKey is WWZSMPGWHZPCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl3INO4/c11-10(12,13)4-19-9(18)15-7-2-1-5(14)3-6(7)8(16)17/h1-3H,4H2,(H,15,18)(H,16,17).
What are the key properties of 5-iodo-2-(2,2,2-trichloroethoxycarbonylamino)benzoic acid?
5-iodo-2-(2,2,2-trichloroethoxycarbonylamino)benzoic acid has a molecular weight of 438.43 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(2,2,2-trichloroethoxycarbonylamino)benzoic acid is sourced from PubChem (CID 22046709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).