1,3-dihydroxy-N-(1,1,1-trifluoropropan-2-ylimino)-2H-isoindole-5-carboxamide

C12H10F3N3O3 — CID 167860411

IUPAC1,3-dihydroxy-N-(1,1,1-trifluoropropan-2-ylimino)-2H-isoindole-5-carboxamide
SMILESCC(/N=N/C(=O)c1ccc2c(O)[nH]c(O)c2c1)C(F)(F)F
InChIInChI=1S/C12H10F3N3O3/c1-5(12(13,14)15)17-18-9(19)6-2-3-7-8(4-6)11(21)16-10(7)20/h2-5,16,20-21H,1H3/b18-17+
InChIKeyVICYMBIVBNARPS-ISLYRVAYSA-N
MW301.22 g/mol
LogP3.12
Rot. Bonds2

About 1,3-dihydroxy-N-(1,1,1-trifluoropropan-2-ylimino)-2H-isoindole-5-carboxamide

1,3-dihydroxy-N-(1,1,1-trifluoropropan-2-ylimino)-2H-isoindole-5-carboxamide (PubChem CID 167860411) has the molecular formula C12H10F3N3O3 and a molecular weight of 301.22 g/mol. Its IUPAC name is 1,3-dihydroxy-N-(1,1,1-trifluoropropan-2-ylimino)-2H-isoindole-5-carboxamide.

Molecular Properties

Compound Name1,3-dihydroxy-N-(1,1,1-trifluoropropan-2-ylimino)-2H-isoindole-5-carboxamide
PubChem CID167860411
Molecular FormulaC12H10F3N3O3
Molecular Weight301.22 g/mol
Exact Mass301.07
IUPAC Name1,3-dihydroxy-N-(1,1,1-trifluoropropan-2-ylimino)-2H-isoindole-5-carboxamide
SMILESCC(/N=N/C(=O)c1ccc2c(O)[nH]c(O)c2c1)C(F)(F)F
InChIInChI=1S/C12H10F3N3O3/c1-5(12(13,14)15)17-18-9(19)6-2-3-7-8(4-6)11(21)16-10(7)20/h2-5,16,20-21H,1H3/b18-17+
InChIKeyVICYMBIVBNARPS-ISLYRVAYSA-N
XLogP3.12
TPSA98.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxy-N-(1,1,1-trifluoropropan-2-ylimino)-2H-isoindole-5-carboxamide?
The IUPAC name of 1,3-dihydroxy-N-(1,1,1-trifluoropropan-2-ylimino)-2H-isoindole-5-carboxamide (CID 167860411) is 1,3-dihydroxy-N-(1,1,1-trifluoropropan-2-ylimino)-2H-isoindole-5-carboxamide.
What is the SMILES notation for 1,3-dihydroxy-N-(1,1,1-trifluoropropan-2-ylimino)-2H-isoindole-5-carboxamide?
The canonical SMILES for 1,3-dihydroxy-N-(1,1,1-trifluoropropan-2-ylimino)-2H-isoindole-5-carboxamide is CC(/N=N/C(=O)c1ccc2c(O)[nH]c(O)c2c1)C(F)(F)F.
What is the InChIKey of 1,3-dihydroxy-N-(1,1,1-trifluoropropan-2-ylimino)-2H-isoindole-5-carboxamide?
The InChIKey is VICYMBIVBNARPS-ISLYRVAYSA-N. The full InChI is InChI=1S/C12H10F3N3O3/c1-5(12(13,14)15)17-18-9(19)6-2-3-7-8(4-6)11(21)16-10(7)20/h2-5,16,20-21H,1H3/b18-17+.
What are the key properties of 1,3-dihydroxy-N-(1,1,1-trifluoropropan-2-ylimino)-2H-isoindole-5-carboxamide?
1,3-dihydroxy-N-(1,1,1-trifluoropropan-2-ylimino)-2H-isoindole-5-carboxamide has a molecular weight of 301.22 g/mol, XLogP of 3.12, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxy-N-(1,1,1-trifluoropropan-2-ylimino)-2H-isoindole-5-carboxamide is sourced from PubChem (CID 167860411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).