6-(2,5-dioxopyrrol-1-yl)-N-methylhexanehydrazide;2,2,2-trifluoroacetic acid

C13H18F3N3O5 — CID 70980351

IUPAC6-(2,5-dioxopyrrol-1-yl)-N-methylhexanehydrazide;2,2,2-trifluoroacetic acid
SMILESCN(N)C(=O)CCCCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17N3O3.C2HF3O2/c1-13(12)9(15)5-3-2-4-8-14-10(16)6-7-11(14)17;3-2(4,5)1(6)7/h6-7H,2-5,8,12H2,1H3;(H,6,7)
InChIKeyAVFORDFGUWGNNY-UHFFFAOYSA-N
MW353.30 g/mol
LogP0.44
Rot. Bonds6

About 6-(2,5-dioxopyrrol-1-yl)-N-methylhexanehydrazide;2,2,2-trifluoroacetic acid

6-(2,5-dioxopyrrol-1-yl)-N-methylhexanehydrazide;2,2,2-trifluoroacetic acid (PubChem CID 70980351) has the molecular formula C13H18F3N3O5 and a molecular weight of 353.30 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)-N-methylhexanehydrazide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(2,5-dioxopyrrol-1-yl)-N-methylhexanehydrazide;2,2,2-trifluoroacetic acid
PubChem CID70980351
Molecular FormulaC13H18F3N3O5
Molecular Weight353.30 g/mol
Exact Mass353.12
IUPAC Name6-(2,5-dioxopyrrol-1-yl)-N-methylhexanehydrazide;2,2,2-trifluoroacetic acid
SMILESCN(N)C(=O)CCCCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17N3O3.C2HF3O2/c1-13(12)9(15)5-3-2-4-8-14-10(16)6-7-11(14)17;3-2(4,5)1(6)7/h6-7H,2-5,8,12H2,1H3;(H,6,7)
InChIKeyAVFORDFGUWGNNY-UHFFFAOYSA-N
XLogP0.44
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid
CID 68753882
13-(2,5-dioxopyrrol-1-yl)tridecanoic acid
CID 71336496
10-(2,5-dioxopyrrol-1-yl)decanamide
CID 134211555
6-(2,5-dioxopyrrol-1-yl)hexanoic acid;hydrochloride
CID 24763401
ethane;1-(6-oxoheptyl)pyrrole-2,5-dione
CID 145323318
1-(12-amino-11-oxododecyl)pyrrole-2,5-dione
CID 58173871
1-(7-amino-6-oxoheptyl)pyrrole-2,5-dione
CID 58173868
ethene;1-(6-oxoheptyl)pyrrole-2,5-dione
CID 144940769
1-(3-aminopropyl)pyrrole-2,5-dione;2,2,2-trifluoroacetate
CID 122407757
azane;1-[7-(2,5-dioxopyrrol-1-yl)heptyl]pyrrole-2,5-dione;propan-1-amine
CID 70219860
CID 170745532
CID 170745532
N,N-bis[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;2,2,2-trifluoroacetic acid
CID 146014003

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-methylhexanehydrazide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-methylhexanehydrazide;2,2,2-trifluoroacetic acid (CID 70980351) is 6-(2,5-dioxopyrrol-1-yl)-N-methylhexanehydrazide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)-N-methylhexanehydrazide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)-N-methylhexanehydrazide;2,2,2-trifluoroacetic acid is CN(N)C(=O)CCCCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)-N-methylhexanehydrazide;2,2,2-trifluoroacetic acid?
The InChIKey is AVFORDFGUWGNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3.C2HF3O2/c1-13(12)9(15)5-3-2-4-8-14-10(16)6-7-11(14)17;3-2(4,5)1(6)7/h6-7H,2-5,8,12H2,1H3;(H,6,7).
What are the key properties of 6-(2,5-dioxopyrrol-1-yl)-N-methylhexanehydrazide;2,2,2-trifluoroacetic acid?
6-(2,5-dioxopyrrol-1-yl)-N-methylhexanehydrazide;2,2,2-trifluoroacetic acid has a molecular weight of 353.30 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxopyrrol-1-yl)-N-methylhexanehydrazide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70980351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).