4,5-dihydroxy-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]isoindole-1,3-dione

C17H10F3N3O4 — CID 25197265

IUPAC4,5-dihydroxy-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccc(O)c(O)c2C(=O)N1Cc1cccc(C2(C(F)(F)F)N=N2)c1
InChIInChI=1S/C17H10F3N3O4/c18-17(19,20)16(21-22-16)9-3-1-2-8(6-9)7-23-14(26)10-4-5-11(24)13(25)12(10)15(23)27/h1-6,24-25H,7H2
InChIKeyIMCYLMGPDNNETL-UHFFFAOYSA-N
MW377.28 g/mol
LogP3.07
Rot. Bonds3

About 4,5-dihydroxy-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]isoindole-1,3-dione

4,5-dihydroxy-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 25197265) has the molecular formula C17H10F3N3O4 and a molecular weight of 377.28 g/mol. Its IUPAC name is 4,5-dihydroxy-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4,5-dihydroxy-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]isoindole-1,3-dione
PubChem CID25197265
Molecular FormulaC17H10F3N3O4
Molecular Weight377.28 g/mol
Exact Mass377.06
IUPAC Name4,5-dihydroxy-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccc(O)c(O)c2C(=O)N1Cc1cccc(C2(C(F)(F)F)N=N2)c1
InChIInChI=1S/C17H10F3N3O4/c18-17(19,20)16(21-22-16)9-3-1-2-8(6-9)7-23-14(26)10-4-5-11(24)13(25)12(10)15(23)27/h1-6,24-25H,7H2
InChIKeyIMCYLMGPDNNETL-UHFFFAOYSA-N
XLogP3.07
TPSA102.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 4,5-dihydroxy-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]isoindole-1,3-dione (CID 25197265) is 4,5-dihydroxy-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 4,5-dihydroxy-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 4,5-dihydroxy-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]isoindole-1,3-dione is O=C1c2ccc(O)c(O)c2C(=O)N1Cc1cccc(C2(C(F)(F)F)N=N2)c1.
What is the InChIKey of 4,5-dihydroxy-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is IMCYLMGPDNNETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N3O4/c18-17(19,20)16(21-22-16)9-3-1-2-8(6-9)7-23-14(26)10-4-5-11(24)13(25)12(10)15(23)27/h1-6,24-25H,7H2.
What are the key properties of 4,5-dihydroxy-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]isoindole-1,3-dione?
4,5-dihydroxy-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 377.28 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 25197265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).