2-[(5-bromo-2-iodophenyl)carbamoyl]-3,3-dimethylbutanoic acid

C13H15BrINO3 — CID 114261245

IUPAC2-[(5-bromo-2-iodophenyl)carbamoyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)Nc1cc(Br)ccc1I
InChIInChI=1S/C13H15BrINO3/c1-13(2,3)10(12(18)19)11(17)16-9-6-7(14)4-5-8(9)15/h4-6,10H,1-3H3,(H,16,17)(H,18,19)
InChIKeyWLLRHZCKJMFBON-UHFFFAOYSA-N
MW440.08 g/mol
LogP3.74
Rot. Bonds3

About 2-[(5-bromo-2-iodophenyl)carbamoyl]-3,3-dimethylbutanoic acid

2-[(5-bromo-2-iodophenyl)carbamoyl]-3,3-dimethylbutanoic acid (PubChem CID 114261245) has the molecular formula C13H15BrINO3 and a molecular weight of 440.08 g/mol. Its IUPAC name is 2-[(5-bromo-2-iodophenyl)carbamoyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-iodophenyl)carbamoyl]-3,3-dimethylbutanoic acid
PubChem CID114261245
Molecular FormulaC13H15BrINO3
Molecular Weight440.08 g/mol
Exact Mass438.93
IUPAC Name2-[(5-bromo-2-iodophenyl)carbamoyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)Nc1cc(Br)ccc1I
InChIInChI=1S/C13H15BrINO3/c1-13(2,3)10(12(18)19)11(17)16-9-6-7(14)4-5-8(9)15/h4-6,10H,1-3H3,(H,16,17)(H,18,19)
InChIKeyWLLRHZCKJMFBON-UHFFFAOYSA-N
XLogP3.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.08
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(5-bromo-2-iodophenyl)-3,3-dimethylbutanamide
CID 113288456
N-(5-bromo-2-iodophenyl)-2-methoxypropanamide
CID 47403053
2-[(2-bromophenyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 116536665
3-[(5-bromo-2-iodophenyl)carbamoylamino]-2-methylpropanoic acid
CID 114260835
methyl N-(5-bromo-2-iodophenyl)carbamate
CID 130159713
3-(5-bromo-2-iodoanilino)-2-hydroxypropanoic acid
CID 130593910
N-(5-bromo-2-iodophenyl)propanamide
CID 47076747
(2R)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927987
2-amino-N-(2,5-dibromophenyl)-3,3-dimethylbutanamide
CID 76887880
2-[(2,5-dibromophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61468055
2-[(4-bromo-3-chlorophenyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 107615349
2-[(2,5-dimethoxyphenyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 116536593

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-iodophenyl)carbamoyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(5-bromo-2-iodophenyl)carbamoyl]-3,3-dimethylbutanoic acid (CID 114261245) is 2-[(5-bromo-2-iodophenyl)carbamoyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(5-bromo-2-iodophenyl)carbamoyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(5-bromo-2-iodophenyl)carbamoyl]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)C(=O)Nc1cc(Br)ccc1I.
What is the InChIKey of 2-[(5-bromo-2-iodophenyl)carbamoyl]-3,3-dimethylbutanoic acid?
The InChIKey is WLLRHZCKJMFBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrINO3/c1-13(2,3)10(12(18)19)11(17)16-9-6-7(14)4-5-8(9)15/h4-6,10H,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(5-bromo-2-iodophenyl)carbamoyl]-3,3-dimethylbutanoic acid?
2-[(5-bromo-2-iodophenyl)carbamoyl]-3,3-dimethylbutanoic acid has a molecular weight of 440.08 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-iodophenyl)carbamoyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 114261245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).