2-(2,5-dioxopyrrol-1-yl)hexanehydrazide;2,2,2-trifluoroacetic acid

C12H16F3N3O5 — CID 175837010

IUPAC2-(2,5-dioxopyrrol-1-yl)hexanehydrazide;2,2,2-trifluoroacetic acid
SMILESCCCCC(C(=O)NN)N1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H15N3O3.C2HF3O2/c1-2-3-4-7(10(16)12-11)13-8(14)5-6-9(13)15;3-2(4,5)1(6)7/h5-7H,2-4,11H2,1H3,(H,12,16);(H,6,7)
InChIKeyDTXIHNGTJOPWDQ-UHFFFAOYSA-N
MW339.27 g/mol
LogP0.09
Rot. Bonds5

About 2-(2,5-dioxopyrrol-1-yl)hexanehydrazide;2,2,2-trifluoroacetic acid

2-(2,5-dioxopyrrol-1-yl)hexanehydrazide;2,2,2-trifluoroacetic acid (PubChem CID 175837010) has the molecular formula C12H16F3N3O5 and a molecular weight of 339.27 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)hexanehydrazide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)hexanehydrazide;2,2,2-trifluoroacetic acid
PubChem CID175837010
Molecular FormulaC12H16F3N3O5
Molecular Weight339.27 g/mol
Exact Mass339.10
IUPAC Name2-(2,5-dioxopyrrol-1-yl)hexanehydrazide;2,2,2-trifluoroacetic acid
SMILESCCCCC(C(=O)NN)N1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H15N3O3.C2HF3O2/c1-2-3-4-7(10(16)12-11)13-8(14)5-6-9(13)15;3-2(4,5)1(6)7/h5-7H,2-4,11H2,1H3,(H,12,16);(H,6,7)
InChIKeyDTXIHNGTJOPWDQ-UHFFFAOYSA-N
XLogP0.09
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 50.09
H-Bond Donors ≤ 53
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-Maleimidohexanehydrazide Trifluoroacetate
CID 23509306
N-kappa-Maleimidoundecanoic acid hydrazide trifluoroacetate (1:1)
CID 156026938
6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-methylhexanehydrazide trifluoroacetate
CID 70980351
6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N'-methylhexanehydrazide trifluoroacetate
CID 70980470
(6R)-7-amino-6-(2,5-dioxopyrrol-1-yl)-N,N-dimethylheptanamide;2,2,2-trifluoroacetic acid
CID 176080738
EMCH (N-(epsilon-maleimidocaproic acid) hydrazide, trifluoroacetic acid salt)
CID 124202982
5-(2,5-Dioxopyrrol-1-yl)pentanehydrazide;2,2,2-trifluoroacetic acid
CID 156026746
C15H21F3N4O6
CID 156026786
C14H19F3N4O6
CID 156026930
2-(2,5-Dioxopyrrol-1-yl)hexanehydrazide
CID 67128129
2-(2,5-Dioxopyrrol-1-yl)hexanehydrazide;hydrochloride
CID 89621597

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrol-1-yl)hexanehydrazide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)hexanehydrazide;2,2,2-trifluoroacetic acid (CID 175837010) is 2-(2,5-dioxopyrrol-1-yl)hexanehydrazide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)hexanehydrazide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)hexanehydrazide;2,2,2-trifluoroacetic acid is CCCCC(C(=O)NN)N1C(=O)C=CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)hexanehydrazide;2,2,2-trifluoroacetic acid?
The InChIKey is DTXIHNGTJOPWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3.C2HF3O2/c1-2-3-4-7(10(16)12-11)13-8(14)5-6-9(13)15;3-2(4,5)1(6)7/h5-7H,2-4,11H2,1H3,(H,12,16);(H,6,7).
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)hexanehydrazide;2,2,2-trifluoroacetic acid?
2-(2,5-dioxopyrrol-1-yl)hexanehydrazide;2,2,2-trifluoroacetic acid has a molecular weight of 339.27 g/mol, XLogP of 0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrol-1-yl)hexanehydrazide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175837010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).