4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-hydroxybutanoic acid

C11H11Br2NO4 — CID 146000702

IUPAC4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-hydroxybutanoic acid
SMILESO=C(O)CC(O)C/N=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C11H11Br2NO4/c12-7-1-6(11(18)9(13)2-7)4-14-5-8(15)3-10(16)17/h1-2,4,8,15,18H,3,5H2,(H,16,17)/b14-4+
InChIKeyPREHFVQSYCZPIM-LNKIKWGQSA-N
MW381.02 g/mol
LogP2.17
Rot. Bonds5

About 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-hydroxybutanoic acid

4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-hydroxybutanoic acid (PubChem CID 146000702) has the molecular formula C11H11Br2NO4 and a molecular weight of 381.02 g/mol. Its IUPAC name is 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-hydroxybutanoic acid
PubChem CID146000702
Molecular FormulaC11H11Br2NO4
Molecular Weight381.02 g/mol
Exact Mass378.91
IUPAC Name4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-hydroxybutanoic acid
SMILESO=C(O)CC(O)C/N=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C11H11Br2NO4/c12-7-1-6(11(18)9(13)2-7)4-14-5-8(15)3-10(16)17/h1-2,4,8,15,18H,3,5H2,(H,16,17)/b14-4+
InChIKeyPREHFVQSYCZPIM-LNKIKWGQSA-N
XLogP2.17
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.02
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Transthyretin-IN-1
CID 154702622
2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxyacetic acid
CID 162653108
2,4-Dibromo-6-(2-methoxyethyliminomethyl)phenol
CID 4850802
4-[(E)-(3-bromo-5-chloro-2-hydroxy-phenyl)methyleneamino]-3-hydroxy-butanoic acid
CID 145998645
Diethyl 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]propanedioate
CID 164687243
3-[(3,5-Dibromo-2-hydroxyphenyl)methylideneamino]propane-1,2-diol
CID 136496855
2,4-Dibromo-6-(2-hydroxyethyliminiomethyl)phenolate
CID 136623735
N-(3,5-dibromosalicylidene)-(S)-valine
CID 135430615
2,4-dibromo-6-[[(2R)-1-hydroxypropan-2-yl]iminomethyl]phenol
CID 145079796
2-[(3,5-Dibromo-2-hydroxyphenyl)methylideneamino]-2-methylpropane-1,1-diol
CID 153879245
2,4-dibromo-6-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]phenol
CID 1368019
2,4-dibromo-6-[[(2R)-2-hydroxy-2-phenylethyl]iminomethyl]phenol
CID 1368022

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-hydroxybutanoic acid?
The IUPAC name of 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-hydroxybutanoic acid (CID 146000702) is 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-hydroxybutanoic acid is O=C(O)CC(O)C/N=C/c1cc(Br)cc(Br)c1O.
What is the InChIKey of 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-hydroxybutanoic acid?
The InChIKey is PREHFVQSYCZPIM-LNKIKWGQSA-N. The full InChI is InChI=1S/C11H11Br2NO4/c12-7-1-6(11(18)9(13)2-7)4-14-5-8(15)3-10(16)17/h1-2,4,8,15,18H,3,5H2,(H,16,17)/b14-4+.
What are the key properties of 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-hydroxybutanoic acid?
4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-hydroxybutanoic acid has a molecular weight of 381.02 g/mol, XLogP of 2.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 146000702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).