(2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid

C9H7Br2NO4 — CID 11078696

IUPAC(2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid
SMILESO=C(O)/C(Cc1cc(Br)c(O)c(Br)c1)=N/O
InChIInChI=1S/C9H7Br2NO4/c10-5-1-4(2-6(11)8(5)13)3-7(12-16)9(14)15/h1-2,13,16H,3H2,(H,14,15)/b12-7+
InChIKeyOMVGAKCGHIVRQC-KPKJPENVSA-N
MW352.97 g/mol
LogP2.37
Rot. Bonds3

About (2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid

(2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid (PubChem CID 11078696) has the molecular formula C9H7Br2NO4 and a molecular weight of 352.97 g/mol. Its IUPAC name is (2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid.

Molecular Properties

Compound Name(2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid
PubChem CID11078696
Molecular FormulaC9H7Br2NO4
Molecular Weight352.97 g/mol
Exact Mass350.87
IUPAC Name(2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid
SMILESO=C(O)/C(Cc1cc(Br)c(O)c(Br)c1)=N/O
InChIInChI=1S/C9H7Br2NO4/c10-5-1-4(2-6(11)8(5)13)3-7(12-16)9(14)15/h1-2,13,16H,3H2,(H,14,15)/b12-7+
InChIKeyOMVGAKCGHIVRQC-KPKJPENVSA-N
XLogP2.37
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.97
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid?
The IUPAC name of (2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid (CID 11078696) is (2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid.
What is the SMILES notation for (2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid?
The canonical SMILES for (2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid is O=C(O)/C(Cc1cc(Br)c(O)c(Br)c1)=N/O.
What is the InChIKey of (2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid?
The InChIKey is OMVGAKCGHIVRQC-KPKJPENVSA-N. The full InChI is InChI=1S/C9H7Br2NO4/c10-5-1-4(2-6(11)8(5)13)3-7(12-16)9(14)15/h1-2,13,16H,3H2,(H,14,15)/b12-7+.
What are the key properties of (2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid?
(2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid has a molecular weight of 352.97 g/mol, XLogP of 2.37, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid is sourced from PubChem (CID 11078696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).