3-cyano-4-hydroxybenzohydrazide;2,2,2-trifluoroacetic acid

C10H8F3N3O4 — CID 162327714

IUPAC3-cyano-4-hydroxybenzohydrazide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cc(C(=O)NN)ccc1O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H7N3O2.C2HF3O2/c9-4-6-3-5(8(13)11-10)1-2-7(6)12;3-2(4,5)1(6)7/h1-3,12H,10H2,(H,11,13);(H,6,7)
InChIKeyXFZDQNRXIAEQBI-UHFFFAOYSA-N
MW291.19 g/mol
LogP0.50
Rot. Bonds1

About 3-cyano-4-hydroxybenzohydrazide;2,2,2-trifluoroacetic acid

3-cyano-4-hydroxybenzohydrazide;2,2,2-trifluoroacetic acid (PubChem CID 162327714) has the molecular formula C10H8F3N3O4 and a molecular weight of 291.19 g/mol. Its IUPAC name is 3-cyano-4-hydroxybenzohydrazide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-cyano-4-hydroxybenzohydrazide;2,2,2-trifluoroacetic acid
PubChem CID162327714
Molecular FormulaC10H8F3N3O4
Molecular Weight291.19 g/mol
Exact Mass291.05
IUPAC Name3-cyano-4-hydroxybenzohydrazide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cc(C(=O)NN)ccc1O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H7N3O2.C2HF3O2/c9-4-6-3-5(8(13)11-10)1-2-7(6)12;3-2(4,5)1(6)7/h1-3,12H,10H2,(H,11,13);(H,6,7)
InChIKeyXFZDQNRXIAEQBI-UHFFFAOYSA-N
XLogP0.50
TPSA136.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-cyano-4-fluorobenzohydrazide
CID 59234832
5-(2-aminoacetyl)-2-hydroxybenzonitrile
CID 84767083
4-hydroxybenzene-1,3-dicarbohydrazide
CID 13149470
3-amino-4-hydroxybenzohydrazide;dihydrochloride
CID 22411252
3-chloro-4-hydroxybenzohydrazide
CID 10954268
2-amino-3-(3-cyano-4-hydroxyphenyl)-2-methylpropanoic acid
CID 23458867
4-methyl-3-(trifluoromethyl)benzohydrazide
CID 58139383
3-(3-cyanoprop-1-ynyl)-4-hydroxybenzoic acid
CID 170475142
3-(hydrazinylmethyl)benzonitrile;2,2,2-trifluoroacetic acid
CID 68662259
methyl 3-cyano-4-hydroxybenzoate;methyl 3-cyano-4-methoxybenzoate
CID 67553335
2-hydroxy-5-(trifluoromethoxy)benzonitrile
CID 24721643
N'-(3-cyano-4-hydroxybenzoyl)-3,4-bis(4-fluorophenyl)furan-2-carbohydrazide
CID 68861297

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-hydroxybenzohydrazide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-cyano-4-hydroxybenzohydrazide;2,2,2-trifluoroacetic acid (CID 162327714) is 3-cyano-4-hydroxybenzohydrazide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-cyano-4-hydroxybenzohydrazide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-cyano-4-hydroxybenzohydrazide;2,2,2-trifluoroacetic acid is N#Cc1cc(C(=O)NN)ccc1O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-cyano-4-hydroxybenzohydrazide;2,2,2-trifluoroacetic acid?
The InChIKey is XFZDQNRXIAEQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2.C2HF3O2/c9-4-6-3-5(8(13)11-10)1-2-7(6)12;3-2(4,5)1(6)7/h1-3,12H,10H2,(H,11,13);(H,6,7).
What are the key properties of 3-cyano-4-hydroxybenzohydrazide;2,2,2-trifluoroacetic acid?
3-cyano-4-hydroxybenzohydrazide;2,2,2-trifluoroacetic acid has a molecular weight of 291.19 g/mol, XLogP of 0.50, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-hydroxybenzohydrazide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162327714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).