4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanehydrazide;2,2,2-trifluoroacetic acid

C12H16F3N3O5 — CID 70980510

IUPAC4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanehydrazide;2,2,2-trifluoroacetic acid
SMILESCC(C)(CCN1C(=O)C=CC1=O)C(=O)NN.O=C(O)C(F)(F)F
InChIInChI=1S/C10H15N3O3.C2HF3O2/c1-10(2,9(16)12-11)5-6-13-7(14)3-4-8(13)15;3-2(4,5)1(6)7/h3-4H,5-6,11H2,1-2H3,(H,12,16);(H,6,7)
InChIKeySRTTVKQAAQUNAL-UHFFFAOYSA-N
MW339.27 g/mol
LogP-0.05
Rot. Bonds4

About 4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanehydrazide;2,2,2-trifluoroacetic acid

4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanehydrazide;2,2,2-trifluoroacetic acid (PubChem CID 70980510) has the molecular formula C12H16F3N3O5 and a molecular weight of 339.27 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanehydrazide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanehydrazide;2,2,2-trifluoroacetic acid
PubChem CID70980510
Molecular FormulaC12H16F3N3O5
Molecular Weight339.27 g/mol
Exact Mass339.10
IUPAC Name4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanehydrazide;2,2,2-trifluoroacetic acid
SMILESCC(C)(CCN1C(=O)C=CC1=O)C(=O)NN.O=C(O)C(F)(F)F
InChIInChI=1S/C10H15N3O3.C2HF3O2/c1-10(2,9(16)12-11)5-6-13-7(14)3-4-8(13)15;3-2(4,5)1(6)7/h3-4H,5-6,11H2,1-2H3,(H,12,16);(H,6,7)
InChIKeySRTTVKQAAQUNAL-UHFFFAOYSA-N
XLogP-0.05
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 5-0.05
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

4-Maleimidobutyric Acid Hydrazide Trifluoroacetic Acid Salt
CID 68635864
N'-[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutyl]-2,2,2-trifluoroacetohydrazide
CID 138691851
Tert-butyl-[[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamic acid
CID 70980112
[[4-(2,5-Dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamic acid
CID 141356544
4-(2,5-Dioxopyrrol-1-yl)-2,2-dimethylbutanehydrazide;methane
CID 159103514

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanehydrazide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanehydrazide;2,2,2-trifluoroacetic acid (CID 70980510) is 4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanehydrazide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanehydrazide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanehydrazide;2,2,2-trifluoroacetic acid is CC(C)(CCN1C(=O)C=CC1=O)C(=O)NN.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanehydrazide;2,2,2-trifluoroacetic acid?
The InChIKey is SRTTVKQAAQUNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3.C2HF3O2/c1-10(2,9(16)12-11)5-6-13-7(14)3-4-8(13)15;3-2(4,5)1(6)7/h3-4H,5-6,11H2,1-2H3,(H,12,16);(H,6,7).
What are the key properties of 4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanehydrazide;2,2,2-trifluoroacetic acid?
4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanehydrazide;2,2,2-trifluoroacetic acid has a molecular weight of 339.27 g/mol, XLogP of -0.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanehydrazide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70980510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).