3-(5-bromo-2-iodoanilino)-2-hydroxypropanoic acid

C9H9BrINO3 — CID 130593910

IUPAC3-(5-bromo-2-iodoanilino)-2-hydroxypropanoic acid
SMILESO=C(O)C(O)CNc1cc(Br)ccc1I
InChIInChI=1S/C9H9BrINO3/c10-5-1-2-6(11)7(3-5)12-4-8(13)9(14)15/h1-3,8,12-13H,4H2,(H,14,15)
InChIKeyNXWFDTCZZXHNNC-UHFFFAOYSA-N
MW385.98 g/mol
LogP1.91
Rot. Bonds4

About 3-(5-bromo-2-iodoanilino)-2-hydroxypropanoic acid

3-(5-bromo-2-iodoanilino)-2-hydroxypropanoic acid (PubChem CID 130593910) has the molecular formula C9H9BrINO3 and a molecular weight of 385.98 g/mol. Its IUPAC name is 3-(5-bromo-2-iodoanilino)-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(5-bromo-2-iodoanilino)-2-hydroxypropanoic acid
PubChem CID130593910
Molecular FormulaC9H9BrINO3
Molecular Weight385.98 g/mol
Exact Mass384.88
IUPAC Name3-(5-bromo-2-iodoanilino)-2-hydroxypropanoic acid
SMILESO=C(O)C(O)CNc1cc(Br)ccc1I
InChIInChI=1S/C9H9BrINO3/c10-5-1-2-6(11)7(3-5)12-4-8(13)9(14)15/h1-3,8,12-13H,4H2,(H,14,15)
InChIKeyNXWFDTCZZXHNNC-UHFFFAOYSA-N
XLogP1.91
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.98
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-2-iodoanilino)propan-2-ol
CID 130499138
3-[(5-bromo-2-iodophenyl)carbamoylamino]-2-methylpropanoic acid
CID 114260835
2-[(5-bromo-2-iodophenyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 114261245
N-(5-bromo-2-iodophenyl)propanamide
CID 47076747
3-[(2,4-dibromobenzoyl)amino]-2-hydroxypropanoic acid
CID 107938123
3-[5-bromo-2-(trifluoromethyl)anilino]-2-hydroxypropanamide
CID 106171079
(2S)-3-[(4-bromo-2-hydroxybenzoyl)amino]-2-hydroxypropanoic acid
CID 107833831
(2S)-3-[(4-bromo-2-chlorobenzoyl)amino]-2-hydroxypropanoic acid
CID 107833572
2-amino-N-(5-bromo-2-iodophenyl)-3,3-dimethylbutanamide
CID 113288456
methyl N-(5-bromo-2-iodophenyl)carbamate
CID 130159713
3-[(5-bromo-2-iodobenzoyl)amino]-2-methylpropanoic acid
CID 55105447
5-bromo-N-[(2S)-2-hydroxypropyl]-2-iodobenzamide
CID 83058588

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-iodoanilino)-2-hydroxypropanoic acid?
The IUPAC name of 3-(5-bromo-2-iodoanilino)-2-hydroxypropanoic acid (CID 130593910) is 3-(5-bromo-2-iodoanilino)-2-hydroxypropanoic acid.
What is the SMILES notation for 3-(5-bromo-2-iodoanilino)-2-hydroxypropanoic acid?
The canonical SMILES for 3-(5-bromo-2-iodoanilino)-2-hydroxypropanoic acid is O=C(O)C(O)CNc1cc(Br)ccc1I.
What is the InChIKey of 3-(5-bromo-2-iodoanilino)-2-hydroxypropanoic acid?
The InChIKey is NXWFDTCZZXHNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrINO3/c10-5-1-2-6(11)7(3-5)12-4-8(13)9(14)15/h1-3,8,12-13H,4H2,(H,14,15).
What are the key properties of 3-(5-bromo-2-iodoanilino)-2-hydroxypropanoic acid?
3-(5-bromo-2-iodoanilino)-2-hydroxypropanoic acid has a molecular weight of 385.98 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-iodoanilino)-2-hydroxypropanoic acid is sourced from PubChem (CID 130593910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).