[(3,5-dibromo-4-hydroxyanilino)-phosphonomethyl]phosphonic acid

C7H9Br2NO7P2 — CID 87619509

IUPAC[(3,5-dibromo-4-hydroxyanilino)-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1cc(Br)c(O)c(Br)c1)P(=O)(O)O
InChIInChI=1S/C7H9Br2NO7P2/c8-4-1-3(2-5(9)6(4)11)10-7(18(12,13)14)19(15,16)17/h1-2,7,10-11H,(H2,12,13,14)(H2,15,16,17)
InChIKeyCUNKCOQPFXMRTL-UHFFFAOYSA-N
MW440.91 g/mol
LogP1.97
Rot. Bonds4

About [(3,5-dibromo-4-hydroxyanilino)-phosphonomethyl]phosphonic acid

[(3,5-dibromo-4-hydroxyanilino)-phosphonomethyl]phosphonic acid (PubChem CID 87619509) has the molecular formula C7H9Br2NO7P2 and a molecular weight of 440.91 g/mol. Its IUPAC name is [(3,5-dibromo-4-hydroxyanilino)-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[(3,5-dibromo-4-hydroxyanilino)-phosphonomethyl]phosphonic acid
PubChem CID87619509
Molecular FormulaC7H9Br2NO7P2
Molecular Weight440.91 g/mol
Exact Mass438.82
IUPAC Name[(3,5-dibromo-4-hydroxyanilino)-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1cc(Br)c(O)c(Br)c1)P(=O)(O)O
InChIInChI=1S/C7H9Br2NO7P2/c8-4-1-3(2-5(9)6(4)11)10-7(18(12,13)14)19(15,16)17/h1-2,7,10-11H,(H2,12,13,14)(H2,15,16,17)
InChIKeyCUNKCOQPFXMRTL-UHFFFAOYSA-N
XLogP1.97
TPSA147.32 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.91
LogP ≤ 51.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3,5-dibromo-4-hydroxyanilino)-phosphonomethyl]phosphonic acid?
The IUPAC name of [(3,5-dibromo-4-hydroxyanilino)-phosphonomethyl]phosphonic acid (CID 87619509) is [(3,5-dibromo-4-hydroxyanilino)-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [(3,5-dibromo-4-hydroxyanilino)-phosphonomethyl]phosphonic acid?
The canonical SMILES for [(3,5-dibromo-4-hydroxyanilino)-phosphonomethyl]phosphonic acid is O=P(O)(O)C(Nc1cc(Br)c(O)c(Br)c1)P(=O)(O)O.
What is the InChIKey of [(3,5-dibromo-4-hydroxyanilino)-phosphonomethyl]phosphonic acid?
The InChIKey is CUNKCOQPFXMRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Br2NO7P2/c8-4-1-3(2-5(9)6(4)11)10-7(18(12,13)14)19(15,16)17/h1-2,7,10-11H,(H2,12,13,14)(H2,15,16,17).
What are the key properties of [(3,5-dibromo-4-hydroxyanilino)-phosphonomethyl]phosphonic acid?
[(3,5-dibromo-4-hydroxyanilino)-phosphonomethyl]phosphonic acid has a molecular weight of 440.91 g/mol, XLogP of 1.97, 4 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,5-dibromo-4-hydroxyanilino)-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 87619509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).