4-[(5-bromo-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid

C14H15BrINO3 — CID 60808546

IUPAC4-[(5-bromo-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)c1cc(Br)ccc1I
InChIInChI=1S/C14H15BrINO3/c15-9-3-6-12(16)11(7-9)13(18)17-10-4-1-8(2-5-10)14(19)20/h3,6-8,10H,1-2,4-5H2,(H,17,18)(H,19,20)
InChIKeyUEMFGHRADYPSDA-UHFFFAOYSA-N
MW452.09 g/mol
LogP3.43
Rot. Bonds3

About 4-[(5-bromo-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid

4-[(5-bromo-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 60808546) has the molecular formula C14H15BrINO3 and a molecular weight of 452.09 g/mol. Its IUPAC name is 4-[(5-bromo-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid
PubChem CID60808546
Molecular FormulaC14H15BrINO3
Molecular Weight452.09 g/mol
Exact Mass450.93
IUPAC Name4-[(5-bromo-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)c1cc(Br)ccc1I
InChIInChI=1S/C14H15BrINO3/c15-9-3-6-12(16)11(7-9)13(18)17-10-4-1-8(2-5-10)14(19)20/h3,6-8,10H,1-2,4-5H2,(H,17,18)(H,19,20)
InChIKeyUEMFGHRADYPSDA-UHFFFAOYSA-N
XLogP3.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.09
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[2-(cyclopropylcarbamoyl)phenyl]-2-iodobenzamide
CID 31303460
cis-(1S,3R)-3-[(4-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120675321
5-bromo-N-[3-(cyclopropylamino)propyl]-2-iodobenzamide
CID 114032603
4-[(2-bromo-5-chlorobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 103887689
N-(2-adamantyl)-5-bromo-2-iodobenzamide
CID 103602440
N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-bromo-2-iodobenzamide
CID 114032600
2,4-dibromo-N-(4-chlorocyclohexyl)benzamide
CID 107941133
4-[(5-bromopyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 62958596
4-[(2-iodo-3-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 103790909
3-[(5-bromo-2-hydroxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 107729349
5-bromo-N-(1-ethylpiperidin-3-yl)-2-iodobenzamide
CID 113240326
2-amino-5-bromo-N-(4-hydroxycyclohexyl)benzamide
CID 75465077

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(5-bromo-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid (CID 60808546) is 4-[(5-bromo-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(5-bromo-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(5-bromo-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid is O=C(NC1CCC(C(=O)O)CC1)c1cc(Br)ccc1I.
What is the InChIKey of 4-[(5-bromo-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is UEMFGHRADYPSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrINO3/c15-9-3-6-12(16)11(7-9)13(18)17-10-4-1-8(2-5-10)14(19)20/h3,6-8,10H,1-2,4-5H2,(H,17,18)(H,19,20).
What are the key properties of 4-[(5-bromo-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid?
4-[(5-bromo-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 452.09 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60808546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).