tris(N-(3-cyanophenyl)-N-hydroxyacetamide);hydrate

C27H26N6O7 — CID 71328508

IUPACtris(N-(3-cyanophenyl)-N-hydroxyacetamide);hydrate
SMILESCC(=O)N(O)c1cccc(C#N)c1.CC(=O)N(O)c1cccc(C#N)c1.CC(=O)N(O)c1cccc(C#N)c1.O
InChIInChI=1S/3C9H8N2O2.H2O/c3*1-7(12)11(13)9-4-2-3-8(5-9)6-10;/h3*2-5,13H,1H3;1H2
InChIKeyLEDPWBMHNPRFTK-UHFFFAOYSA-N
MW546.54 g/mol
LogP3.08
Rot. Bonds3

About tris(N-(3-cyanophenyl)-N-hydroxyacetamide);hydrate

tris(N-(3-cyanophenyl)-N-hydroxyacetamide);hydrate (PubChem CID 71328508) has the molecular formula C27H26N6O7 and a molecular weight of 546.54 g/mol. Its IUPAC name is tris(N-(3-cyanophenyl)-N-hydroxyacetamide);hydrate.

Molecular Properties

Compound Nametris(N-(3-cyanophenyl)-N-hydroxyacetamide);hydrate
PubChem CID71328508
Molecular FormulaC27H26N6O7
Molecular Weight546.54 g/mol
Exact Mass546.19
IUPAC Nametris(N-(3-cyanophenyl)-N-hydroxyacetamide);hydrate
SMILESCC(=O)N(O)c1cccc(C#N)c1.CC(=O)N(O)c1cccc(C#N)c1.CC(=O)N(O)c1cccc(C#N)c1.O
InChIInChI=1S/3C9H8N2O2.H2O/c3*1-7(12)11(13)9-4-2-3-8(5-9)6-10;/h3*2-5,13H,1H3;1H2
InChIKeyLEDPWBMHNPRFTK-UHFFFAOYSA-N
XLogP3.08
TPSA224.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.54
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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 tris(N-(3-cyanophenyl)-N-hydroxyacetamide);hydrate?
The IUPAC name of tris(N-(3-cyanophenyl)-N-hydroxyacetamide);hydrate (CID 71328508) is tris(N-(3-cyanophenyl)-N-hydroxyacetamide);hydrate.
What is the SMILES notation for tris(N-(3-cyanophenyl)-N-hydroxyacetamide);hydrate?
The canonical SMILES for tris(N-(3-cyanophenyl)-N-hydroxyacetamide);hydrate is CC(=O)N(O)c1cccc(C#N)c1.CC(=O)N(O)c1cccc(C#N)c1.CC(=O)N(O)c1cccc(C#N)c1.O.
What is the InChIKey of tris(N-(3-cyanophenyl)-N-hydroxyacetamide);hydrate?
The InChIKey is LEDPWBMHNPRFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H8N2O2.H2O/c3*1-7(12)11(13)9-4-2-3-8(5-9)6-10;/h3*2-5,13H,1H3;1H2.
What are the key properties of tris(N-(3-cyanophenyl)-N-hydroxyacetamide);hydrate?
tris(N-(3-cyanophenyl)-N-hydroxyacetamide);hydrate has a molecular weight of 546.54 g/mol, XLogP of 3.08, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N-(3-cyanophenyl)-N-hydroxyacetamide);hydrate is sourced from PubChem (CID 71328508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).