(2E)-3-[3,5-dibromo-4-[[(3E)-7-bromo-3-hydroxyimino-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-9-yl]oxy]phenyl]-2-hydroxyiminopropanoic acid

C18H11Br3N2O8 — CID 10841610

IUPAC(2E)-3-[3,5-dibromo-4-[[(3E)-7-bromo-3-hydroxyimino-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-9-yl]oxy]phenyl]-2-hydroxyiminopropanoic acid
SMILESO=C1C(Br)=CC2(C=C1Oc1c(Br)cc(C/C(=N\O)C(=O)O)cc1Br)C/C(=N\O)C(=O)O2
InChIInChI=1S/C18H11Br3N2O8/c19-8-1-7(3-11(22-28)16(25)26)2-9(20)15(8)30-13-6-18(4-10(21)14(13)24)5-12(23-29)17(27)31-18/h1-2,4,6,28-29H,3,5H2,(H,25,26)/b22-11+,23-12+
InChIKeyBQOMKBNGYSAATF-LCHFAGMQSA-N
MW623.00 g/mol
LogP3.31
Rot. Bonds5

About (2E)-3-[3,5-dibromo-4-[[(3E)-7-bromo-3-hydroxyimino-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-9-yl]oxy]phenyl]-2-hydroxyiminopropanoic acid

(2E)-3-[3,5-dibromo-4-[[(3E)-7-bromo-3-hydroxyimino-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-9-yl]oxy]phenyl]-2-hydroxyiminopropanoic acid (PubChem CID 10841610) has the molecular formula C18H11Br3N2O8 and a molecular weight of 623.00 g/mol. Its IUPAC name is (2E)-3-[3,5-dibromo-4-[[(3E)-7-bromo-3-hydroxyimino-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-9-yl]oxy]phenyl]-2-hydroxyiminopropanoic acid.

Molecular Properties

Compound Name(2E)-3-[3,5-dibromo-4-[[(3E)-7-bromo-3-hydroxyimino-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-9-yl]oxy]phenyl]-2-hydroxyiminopropanoic acid
PubChem CID10841610
Molecular FormulaC18H11Br3N2O8
Molecular Weight623.00 g/mol
Exact Mass619.81
IUPAC Name(2E)-3-[3,5-dibromo-4-[[(3E)-7-bromo-3-hydroxyimino-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-9-yl]oxy]phenyl]-2-hydroxyiminopropanoic acid
SMILESO=C1C(Br)=CC2(C=C1Oc1c(Br)cc(C/C(=N\O)C(=O)O)cc1Br)C/C(=N\O)C(=O)O2
InChIInChI=1S/C18H11Br3N2O8/c19-8-1-7(3-11(22-28)16(25)26)2-9(20)15(8)30-13-6-18(4-10(21)14(13)24)5-12(23-29)17(27)31-18/h1-2,4,6,28-29H,3,5H2,(H,25,26)/b22-11+,23-12+
InChIKeyBQOMKBNGYSAATF-LCHFAGMQSA-N
XLogP3.31
TPSA155.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.00
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'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-[[(3E)-7-bromo-3-hydroxyimino-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-9-yl]oxy]phenyl]-2-hydroxyiminopropanoic acid?
The IUPAC name of (2E)-3-[3,5-dibromo-4-[[(3E)-7-bromo-3-hydroxyimino-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-9-yl]oxy]phenyl]-2-hydroxyiminopropanoic acid (CID 10841610) is (2E)-3-[3,5-dibromo-4-[[(3E)-7-bromo-3-hydroxyimino-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-9-yl]oxy]phenyl]-2-hydroxyiminopropanoic acid.
What is the SMILES notation for (2E)-3-[3,5-dibromo-4-[[(3E)-7-bromo-3-hydroxyimino-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-9-yl]oxy]phenyl]-2-hydroxyiminopropanoic acid?
The canonical SMILES for (2E)-3-[3,5-dibromo-4-[[(3E)-7-bromo-3-hydroxyimino-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-9-yl]oxy]phenyl]-2-hydroxyiminopropanoic acid is O=C1C(Br)=CC2(C=C1Oc1c(Br)cc(C/C(=N\O)C(=O)O)cc1Br)C/C(=N\O)C(=O)O2.
What is the InChIKey of (2E)-3-[3,5-dibromo-4-[[(3E)-7-bromo-3-hydroxyimino-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-9-yl]oxy]phenyl]-2-hydroxyiminopropanoic acid?
The InChIKey is BQOMKBNGYSAATF-LCHFAGMQSA-N. The full InChI is InChI=1S/C18H11Br3N2O8/c19-8-1-7(3-11(22-28)16(25)26)2-9(20)15(8)30-13-6-18(4-10(21)14(13)24)5-12(23-29)17(27)31-18/h1-2,4,6,28-29H,3,5H2,(H,25,26)/b22-11+,23-12+.
What are the key properties of (2E)-3-[3,5-dibromo-4-[[(3E)-7-bromo-3-hydroxyimino-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-9-yl]oxy]phenyl]-2-hydroxyiminopropanoic acid?
(2E)-3-[3,5-dibromo-4-[[(3E)-7-bromo-3-hydroxyimino-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-9-yl]oxy]phenyl]-2-hydroxyiminopropanoic acid has a molecular weight of 623.00 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-[3,5-dibromo-4-[[(3E)-7-bromo-3-hydroxyimino-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-9-yl]oxy]phenyl]-2-hydroxyiminopropanoic acid is sourced from PubChem (CID 10841610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).