1-[1-amino-3-(5-bromo-2-iodophenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid

C13H13BrINO3 — CID 66607214

IUPAC1-[1-amino-3-(5-bromo-2-iodophenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid
SMILESNC(=O)C(Cc1cc(Br)ccc1I)C1(C(=O)O)CC1
InChIInChI=1S/C13H13BrINO3/c14-8-1-2-10(15)7(5-8)6-9(11(16)17)13(3-4-13)12(18)19/h1-2,5,9H,3-4,6H2,(H2,16,17)(H,18,19)
InChIKeyPPAIYIJYDOPSGS-UHFFFAOYSA-N
MW438.06 g/mol
LogP2.56
Rot. Bonds5

About 1-[1-amino-3-(5-bromo-2-iodophenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid

1-[1-amino-3-(5-bromo-2-iodophenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid (PubChem CID 66607214) has the molecular formula C13H13BrINO3 and a molecular weight of 438.06 g/mol. Its IUPAC name is 1-[1-amino-3-(5-bromo-2-iodophenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[1-amino-3-(5-bromo-2-iodophenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid
PubChem CID66607214
Molecular FormulaC13H13BrINO3
Molecular Weight438.06 g/mol
Exact Mass436.91
IUPAC Name1-[1-amino-3-(5-bromo-2-iodophenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid
SMILESNC(=O)C(Cc1cc(Br)ccc1I)C1(C(=O)O)CC1
InChIInChI=1S/C13H13BrINO3/c14-8-1-2-10(15)7(5-8)6-9(11(16)17)13(3-4-13)12(18)19/h1-2,5,9H,3-4,6H2,(H2,16,17)(H,18,19)
InChIKeyPPAIYIJYDOPSGS-UHFFFAOYSA-N
XLogP2.56
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.06
LogP ≤ 52.56
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-2-iodophenyl)methyl-ethylcarbamic acid
CID 57473104
2-bromo-3-(4-bromo-2-fluorophenyl)propanamide
CID 104513020
1-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116928808
1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylic acid
CID 66023748
4-(5-bromo-2-methylphenyl)-2-methylbutanoic acid
CID 116926951
1-amino-N-[2-(5-bromo-2-methylphenyl)ethyl]cyclopropane-1-carboxamide
CID 115189978
1-[amino-(5-bromo-2-fluorophenyl)methyl]cyclobutane-1-carboxylic acid
CID 116944108
(1S)-1-amino-5-bromo-2,3-dihydroindene-1-carboxylic acid
CID 118956982
(2R)-2-amino-3-(2-amino-4-bromophenyl)propanoic acid
CID 130607819
1-[(4-bromophenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid
CID 116912054
4-bromo-2-(fluoromethyl)benzamide
CID 91008252
5-bromo-N-[1-(hydroxymethyl)cyclopentyl]-2-iodobenzamide
CID 62517913

Frequently Asked Questions

What is the IUPAC name of 1-[1-amino-3-(5-bromo-2-iodophenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[1-amino-3-(5-bromo-2-iodophenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid (CID 66607214) is 1-[1-amino-3-(5-bromo-2-iodophenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[1-amino-3-(5-bromo-2-iodophenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[1-amino-3-(5-bromo-2-iodophenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid is NC(=O)C(Cc1cc(Br)ccc1I)C1(C(=O)O)CC1.
What is the InChIKey of 1-[1-amino-3-(5-bromo-2-iodophenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid?
The InChIKey is PPAIYIJYDOPSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrINO3/c14-8-1-2-10(15)7(5-8)6-9(11(16)17)13(3-4-13)12(18)19/h1-2,5,9H,3-4,6H2,(H2,16,17)(H,18,19).
What are the key properties of 1-[1-amino-3-(5-bromo-2-iodophenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid?
1-[1-amino-3-(5-bromo-2-iodophenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid has a molecular weight of 438.06 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-amino-3-(5-bromo-2-iodophenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 66607214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).