3-(4-bromo-2-iodoanilino)propanoic acid

C9H9BrINO2 — CID 131118680

IUPAC3-(4-bromo-2-iodoanilino)propanoic acid
SMILESO=C(O)CCNc1ccc(Br)cc1I
InChIInChI=1S/C9H9BrINO2/c10-6-1-2-8(7(11)5-6)12-4-3-9(13)14/h1-2,5,12H,3-4H2,(H,13,14)
InChIKeyMTNNCEXKCMXSBM-UHFFFAOYSA-N
MW369.98 g/mol
LogP2.94
Rot. Bonds4

About 3-(4-bromo-2-iodoanilino)propanoic acid

3-(4-bromo-2-iodoanilino)propanoic acid (PubChem CID 131118680) has the molecular formula C9H9BrINO2 and a molecular weight of 369.98 g/mol. Its IUPAC name is 3-(4-bromo-2-iodoanilino)propanoic acid.

Molecular Properties

Compound Name3-(4-bromo-2-iodoanilino)propanoic acid
PubChem CID131118680
Molecular FormulaC9H9BrINO2
Molecular Weight369.98 g/mol
Exact Mass368.89
IUPAC Name3-(4-bromo-2-iodoanilino)propanoic acid
SMILESO=C(O)CCNc1ccc(Br)cc1I
InChIInChI=1S/C9H9BrINO2/c10-6-1-2-8(7(11)5-6)12-4-3-9(13)14/h1-2,5,12H,3-4H2,(H,13,14)
InChIKeyMTNNCEXKCMXSBM-UHFFFAOYSA-N
XLogP2.94
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.98
LogP ≤ 52.94
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

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N-(4-bromo-2-iodophenyl)benzamide
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3-(2-bromo-5-fluoroanilino)propanoic acid
CID 107635600
4-(4-bromo-2-cyanoanilino)butanoic acid
CID 82708343
3-[(2,4-dibromophenyl)carbamoylamino]propanoic acid
CID 54954210
7-(4-bromo-2-carbamoylanilino)heptanoic acid
CID 114889974
4-[(5-bromo-2-iodobenzoyl)amino]butanoic acid
CID 43239229
3-[(4-bromo-2-methylphenyl)carbamoylamino]propanoic acid
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3-(4-bromo-2-chloroanilino)propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-iodoanilino)propanoic acid?
The IUPAC name of 3-(4-bromo-2-iodoanilino)propanoic acid (CID 131118680) is 3-(4-bromo-2-iodoanilino)propanoic acid.
What is the SMILES notation for 3-(4-bromo-2-iodoanilino)propanoic acid?
The canonical SMILES for 3-(4-bromo-2-iodoanilino)propanoic acid is O=C(O)CCNc1ccc(Br)cc1I.
What is the InChIKey of 3-(4-bromo-2-iodoanilino)propanoic acid?
The InChIKey is MTNNCEXKCMXSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrINO2/c10-6-1-2-8(7(11)5-6)12-4-3-9(13)14/h1-2,5,12H,3-4H2,(H,13,14).
What are the key properties of 3-(4-bromo-2-iodoanilino)propanoic acid?
3-(4-bromo-2-iodoanilino)propanoic acid has a molecular weight of 369.98 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-iodoanilino)propanoic acid is sourced from PubChem (CID 131118680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).