2-(N-carbamoyl-4-chloroanilino)-2-(2-iodophenyl)acetic acid

C15H12ClIN2O3 — CID 68693242

IUPAC2-(N-carbamoyl-4-chloroanilino)-2-(2-iodophenyl)acetic acid
SMILESNC(=O)N(c1ccc(Cl)cc1)C(C(=O)O)c1ccccc1I
InChIInChI=1S/C15H12ClIN2O3/c16-9-5-7-10(8-6-9)19(15(18)22)13(14(20)21)11-3-1-2-4-12(11)17/h1-8,13H,(H2,18,22)(H,20,21)
InChIKeyNJKSWABATDMPJI-UHFFFAOYSA-N
MW430.63 g/mol
LogP3.66
Rot. Bonds4

About 2-(N-carbamoyl-4-chloroanilino)-2-(2-iodophenyl)acetic acid

2-(N-carbamoyl-4-chloroanilino)-2-(2-iodophenyl)acetic acid (PubChem CID 68693242) has the molecular formula C15H12ClIN2O3 and a molecular weight of 430.63 g/mol. Its IUPAC name is 2-(N-carbamoyl-4-chloroanilino)-2-(2-iodophenyl)acetic acid.

Molecular Properties

Compound Name2-(N-carbamoyl-4-chloroanilino)-2-(2-iodophenyl)acetic acid
PubChem CID68693242
Molecular FormulaC15H12ClIN2O3
Molecular Weight430.63 g/mol
Exact Mass429.96
IUPAC Name2-(N-carbamoyl-4-chloroanilino)-2-(2-iodophenyl)acetic acid
SMILESNC(=O)N(c1ccc(Cl)cc1)C(C(=O)O)c1ccccc1I
InChIInChI=1S/C15H12ClIN2O3/c16-9-5-7-10(8-6-9)19(15(18)22)13(14(20)21)11-3-1-2-4-12(11)17/h1-8,13H,(H2,18,22)(H,20,21)
InChIKeyNJKSWABATDMPJI-UHFFFAOYSA-N
XLogP3.66
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.63
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(N-carbamoyl-4-chloroanilino)-2-(2-iodophenyl)acetic acid?
The IUPAC name of 2-(N-carbamoyl-4-chloroanilino)-2-(2-iodophenyl)acetic acid (CID 68693242) is 2-(N-carbamoyl-4-chloroanilino)-2-(2-iodophenyl)acetic acid.
What is the SMILES notation for 2-(N-carbamoyl-4-chloroanilino)-2-(2-iodophenyl)acetic acid?
The canonical SMILES for 2-(N-carbamoyl-4-chloroanilino)-2-(2-iodophenyl)acetic acid is NC(=O)N(c1ccc(Cl)cc1)C(C(=O)O)c1ccccc1I.
What is the InChIKey of 2-(N-carbamoyl-4-chloroanilino)-2-(2-iodophenyl)acetic acid?
The InChIKey is NJKSWABATDMPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClIN2O3/c16-9-5-7-10(8-6-9)19(15(18)22)13(14(20)21)11-3-1-2-4-12(11)17/h1-8,13H,(H2,18,22)(H,20,21).
What are the key properties of 2-(N-carbamoyl-4-chloroanilino)-2-(2-iodophenyl)acetic acid?
2-(N-carbamoyl-4-chloroanilino)-2-(2-iodophenyl)acetic acid has a molecular weight of 430.63 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-carbamoyl-4-chloroanilino)-2-(2-iodophenyl)acetic acid is sourced from PubChem (CID 68693242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).