3-bromo-3-(3-iodophenyl)propanoic acid

C9H8BrIO2 — CID 57067550

IUPAC3-bromo-3-(3-iodophenyl)propanoic acid
SMILESO=C(O)CC(Br)c1cccc(I)c1
InChIInChI=1S/C9H8BrIO2/c10-8(5-9(12)13)6-2-1-3-7(11)4-6/h1-4,8H,5H2,(H,12,13)
InChIKeySRMLVKHDZXPZGV-UHFFFAOYSA-N
MW354.97 g/mol
LogP3.20
Rot. Bonds3

About 3-bromo-3-(3-iodophenyl)propanoic acid

3-bromo-3-(3-iodophenyl)propanoic acid (PubChem CID 57067550) has the molecular formula C9H8BrIO2 and a molecular weight of 354.97 g/mol. Its IUPAC name is 3-bromo-3-(3-iodophenyl)propanoic acid.

Molecular Properties

Compound Name3-bromo-3-(3-iodophenyl)propanoic acid
PubChem CID57067550
Molecular FormulaC9H8BrIO2
Molecular Weight354.97 g/mol
Exact Mass353.88
IUPAC Name3-bromo-3-(3-iodophenyl)propanoic acid
SMILESO=C(O)CC(Br)c1cccc(I)c1
InChIInChI=1S/C9H8BrIO2/c10-8(5-9(12)13)6-2-1-3-7(11)4-6/h1-4,8H,5H2,(H,12,13)
InChIKeySRMLVKHDZXPZGV-UHFFFAOYSA-N
XLogP3.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.97
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-3-(3-bromophenyl)propanoic acid
CID 11150960
(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-iodophenyl)propanoic acid
CID 135366817
(3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid
CID 11673188
(4S)-4-bromo-4-phenylbutan-2-one
CID 155045363
3-(3-iodophenyl)butan-2-one
CID 72942997
2-[2-bromo-2-(3-iodophenyl)ethyl]naphthalene
CID 63544103
N-(3-iodophenyl)-3,3-diphenylpropanamide
CID 1297500
diethyl 2-(3-iodophenyl)propanedioate
CID 135193492
7-bromo-5-(3-iodophenyl)-6-oxoheptanenitrile
CID 171078135
2-chloro-1-(3-iodophenyl)ethanol
CID 18938569
1-[2-bromo-2-(3-iodophenyl)ethyl]-3-methoxybenzene
CID 55224846
4-amino-3-[3-(difluoromethyl)phenyl]pentanoic acid
CID 115529886

Frequently Asked Questions

What is the IUPAC name of 3-bromo-3-(3-iodophenyl)propanoic acid?
The IUPAC name of 3-bromo-3-(3-iodophenyl)propanoic acid (CID 57067550) is 3-bromo-3-(3-iodophenyl)propanoic acid.
What is the SMILES notation for 3-bromo-3-(3-iodophenyl)propanoic acid?
The canonical SMILES for 3-bromo-3-(3-iodophenyl)propanoic acid is O=C(O)CC(Br)c1cccc(I)c1.
What is the InChIKey of 3-bromo-3-(3-iodophenyl)propanoic acid?
The InChIKey is SRMLVKHDZXPZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrIO2/c10-8(5-9(12)13)6-2-1-3-7(11)4-6/h1-4,8H,5H2,(H,12,13).
What are the key properties of 3-bromo-3-(3-iodophenyl)propanoic acid?
3-bromo-3-(3-iodophenyl)propanoic acid has a molecular weight of 354.97 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3-(3-iodophenyl)propanoic acid is sourced from PubChem (CID 57067550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).