2-anilinobenzoic acid;4-chloro-2-iodobenzoic acid

C20H15ClINO4 — CID 70195825

IUPAC2-anilinobenzoic acid;4-chloro-2-iodobenzoic acid
SMILESO=C(O)c1ccc(Cl)cc1I.O=C(O)c1ccccc1Nc1ccccc1
InChIInChI=1S/C13H11NO2.C7H4ClIO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;8-4-1-2-5(7(10)11)6(9)3-4/h1-9,14H,(H,15,16);1-3H,(H,10,11)
InChIKeyZJTQEHHCJHIROC-UHFFFAOYSA-N
MW495.70 g/mol
LogP5.77
Rot. Bonds4

About 2-anilinobenzoic acid;4-chloro-2-iodobenzoic acid

2-anilinobenzoic acid;4-chloro-2-iodobenzoic acid (PubChem CID 70195825) has the molecular formula C20H15ClINO4 and a molecular weight of 495.70 g/mol. Its IUPAC name is 2-anilinobenzoic acid;4-chloro-2-iodobenzoic acid.

Molecular Properties

Compound Name2-anilinobenzoic acid;4-chloro-2-iodobenzoic acid
PubChem CID70195825
Molecular FormulaC20H15ClINO4
Molecular Weight495.70 g/mol
Exact Mass494.97
IUPAC Name2-anilinobenzoic acid;4-chloro-2-iodobenzoic acid
SMILESO=C(O)c1ccc(Cl)cc1I.O=C(O)c1ccccc1Nc1ccccc1
InChIInChI=1S/C13H11NO2.C7H4ClIO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;8-4-1-2-5(7(10)11)6(9)3-4/h1-9,14H,(H,15,16);1-3H,(H,10,11)
InChIKeyZJTQEHHCJHIROC-UHFFFAOYSA-N
XLogP5.77
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.70
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-anilinobenzoic acid;N-phenylaniline
CID 68732454
2-(2-bromo-5-chloroanilino)benzoic acid
CID 81270365
2-(2-amino-5-chloroanilino)benzoic acid
CID 59783721
2-(2-bromo-4-chloroanilino)benzoic acid
CID 81271359
2-[3-(2-carboxyanilino)anilino]benzoic acid
CID 21179580
2-[4-[2-(2,4-dichlorophenyl)ethyl]anilino]benzoic acid
CID 22269755
sodium;2-anilinobenzoic acid;formate
CID 174516679
2-(4-hydroxyanilino)benzoic acid
CID 11593806
2-[2-(2-carboxyanilino)-4,5-difluoroanilino]benzoic acid
CID 10385313
2-(2-bromoanilino)-5-chlorobenzoic acid
CID 55225473
2-anilino-N-(3,5-dichlorophenyl)benzamide
CID 54784944
bis(2-anilinophenyl)methanone
CID 141301141

Frequently Asked Questions

What is the IUPAC name of 2-anilinobenzoic acid;4-chloro-2-iodobenzoic acid?
The IUPAC name of 2-anilinobenzoic acid;4-chloro-2-iodobenzoic acid (CID 70195825) is 2-anilinobenzoic acid;4-chloro-2-iodobenzoic acid.
What is the SMILES notation for 2-anilinobenzoic acid;4-chloro-2-iodobenzoic acid?
The canonical SMILES for 2-anilinobenzoic acid;4-chloro-2-iodobenzoic acid is O=C(O)c1ccc(Cl)cc1I.O=C(O)c1ccccc1Nc1ccccc1.
What is the InChIKey of 2-anilinobenzoic acid;4-chloro-2-iodobenzoic acid?
The InChIKey is ZJTQEHHCJHIROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2.C7H4ClIO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;8-4-1-2-5(7(10)11)6(9)3-4/h1-9,14H,(H,15,16);1-3H,(H,10,11).
What are the key properties of 2-anilinobenzoic acid;4-chloro-2-iodobenzoic acid?
2-anilinobenzoic acid;4-chloro-2-iodobenzoic acid has a molecular weight of 495.70 g/mol, XLogP of 5.77, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilinobenzoic acid;4-chloro-2-iodobenzoic acid is sourced from PubChem (CID 70195825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).