2-[(2,4-difluorophenyl)diazenyl]-3-hydroxy-4,4-dimethylpent-2-enedioic acid

C13H12F2N2O5 — CID 175847206

IUPAC2-[(2,4-difluorophenyl)diazenyl]-3-hydroxy-4,4-dimethylpent-2-enedioic acid
SMILESCC(C)(C(=O)O)C(O)=C(/N=N/c1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C13H12F2N2O5/c1-13(2,12(21)22)10(18)9(11(19)20)17-16-8-4-3-6(14)5-7(8)15/h3-5,18H,1-2H3,(H,19,20)(H,21,22)/b10-9?,17-16+
InChIKeyPGOKSCIEMLVMRG-WREUFWCNSA-N
MW314.24 g/mol
LogP3.01
Rot. Bonds5

About 2-[(2,4-difluorophenyl)diazenyl]-3-hydroxy-4,4-dimethylpent-2-enedioic acid

2-[(2,4-difluorophenyl)diazenyl]-3-hydroxy-4,4-dimethylpent-2-enedioic acid (PubChem CID 175847206) has the molecular formula C13H12F2N2O5 and a molecular weight of 314.24 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)diazenyl]-3-hydroxy-4,4-dimethylpent-2-enedioic acid.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)diazenyl]-3-hydroxy-4,4-dimethylpent-2-enedioic acid
PubChem CID175847206
Molecular FormulaC13H12F2N2O5
Molecular Weight314.24 g/mol
Exact Mass314.07
IUPAC Name2-[(2,4-difluorophenyl)diazenyl]-3-hydroxy-4,4-dimethylpent-2-enedioic acid
SMILESCC(C)(C(=O)O)C(O)=C(/N=N/c1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C13H12F2N2O5/c1-13(2,12(21)22)10(18)9(11(19)20)17-16-8-4-3-6(14)5-7(8)15/h3-5,18H,1-2H3,(H,19,20)(H,21,22)/b10-9?,17-16+
InChIKeyPGOKSCIEMLVMRG-WREUFWCNSA-N
XLogP3.01
TPSA119.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.24
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)diazenyl]-3-hydroxy-4,4-dimethylpent-2-enedioic acid?
The IUPAC name of 2-[(2,4-difluorophenyl)diazenyl]-3-hydroxy-4,4-dimethylpent-2-enedioic acid (CID 175847206) is 2-[(2,4-difluorophenyl)diazenyl]-3-hydroxy-4,4-dimethylpent-2-enedioic acid.
What is the SMILES notation for 2-[(2,4-difluorophenyl)diazenyl]-3-hydroxy-4,4-dimethylpent-2-enedioic acid?
The canonical SMILES for 2-[(2,4-difluorophenyl)diazenyl]-3-hydroxy-4,4-dimethylpent-2-enedioic acid is CC(C)(C(=O)O)C(O)=C(/N=N/c1ccc(F)cc1F)C(=O)O.
What is the InChIKey of 2-[(2,4-difluorophenyl)diazenyl]-3-hydroxy-4,4-dimethylpent-2-enedioic acid?
The InChIKey is PGOKSCIEMLVMRG-WREUFWCNSA-N. The full InChI is InChI=1S/C13H12F2N2O5/c1-13(2,12(21)22)10(18)9(11(19)20)17-16-8-4-3-6(14)5-7(8)15/h3-5,18H,1-2H3,(H,19,20)(H,21,22)/b10-9?,17-16+.
What are the key properties of 2-[(2,4-difluorophenyl)diazenyl]-3-hydroxy-4,4-dimethylpent-2-enedioic acid?
2-[(2,4-difluorophenyl)diazenyl]-3-hydroxy-4,4-dimethylpent-2-enedioic acid has a molecular weight of 314.24 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)diazenyl]-3-hydroxy-4,4-dimethylpent-2-enedioic acid is sourced from PubChem (CID 175847206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).