4-[(2-iodo-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoic acid

C15H16INO3 — CID 4157717

IUPAC4-[(2-iodo-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoic acid
SMILESCC1(C)CC(=O)C(I)=C(Nc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C15H16INO3/c1-15(2)7-11(13(16)12(18)8-15)17-10-5-3-9(4-6-10)14(19)20/h3-6,17H,7-8H2,1-2H3,(H,19,20)
InChIKeyDHHQDMJYMOEOII-UHFFFAOYSA-N
MW385.20 g/mol
LogP3.83
Rot. Bonds3

About 4-[(2-iodo-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoic acid

4-[(2-iodo-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoic acid (PubChem CID 4157717) has the molecular formula C15H16INO3 and a molecular weight of 385.20 g/mol. Its IUPAC name is 4-[(2-iodo-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(2-iodo-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoic acid
PubChem CID4157717
Molecular FormulaC15H16INO3
Molecular Weight385.20 g/mol
Exact Mass385.02
IUPAC Name4-[(2-iodo-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoic acid
SMILESCC1(C)CC(=O)C(I)=C(Nc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C15H16INO3/c1-15(2)7-11(13(16)12(18)8-15)17-10-5-3-9(4-6-10)14(19)20/h3-6,17H,7-8H2,1-2H3,(H,19,20)
InChIKeyDHHQDMJYMOEOII-UHFFFAOYSA-N
XLogP3.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.20
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-iodo-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoic acid?
The IUPAC name of 4-[(2-iodo-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoic acid (CID 4157717) is 4-[(2-iodo-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(2-iodo-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoic acid?
The canonical SMILES for 4-[(2-iodo-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoic acid is CC1(C)CC(=O)C(I)=C(Nc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[(2-iodo-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoic acid?
The InChIKey is DHHQDMJYMOEOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16INO3/c1-15(2)7-11(13(16)12(18)8-15)17-10-5-3-9(4-6-10)14(19)20/h3-6,17H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 4-[(2-iodo-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoic acid?
4-[(2-iodo-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoic acid has a molecular weight of 385.20 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-iodo-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoic acid is sourced from PubChem (CID 4157717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).