4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide;2,2,2-trifluoroacetic acid

C14H18F3N3O5 — CID 53482070

IUPAC4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide;2,2,2-trifluoroacetic acid
SMILESNNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3O3.C2HF3O2/c13-14-12(18)9-3-1-8(2-4-9)7-15-10(16)5-6-11(15)17;3-2(4,5)1(6)7/h5-6,8-9H,1-4,7,13H2,(H,14,18);(H,6,7)
InChIKeyQZSWNSOSRFZSEX-UHFFFAOYSA-N
MW365.31 g/mol
LogP0.34
Rot. Bonds3

About 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide;2,2,2-trifluoroacetic acid

4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide;2,2,2-trifluoroacetic acid (PubChem CID 53482070) has the molecular formula C14H18F3N3O5 and a molecular weight of 365.31 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide;2,2,2-trifluoroacetic acid
PubChem CID53482070
Molecular FormulaC14H18F3N3O5
Molecular Weight365.31 g/mol
Exact Mass365.12
IUPAC Name4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide;2,2,2-trifluoroacetic acid
SMILESNNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3O3.C2HF3O2/c13-14-12(18)9-3-1-8(2-4-9)7-15-10(16)5-6-11(15)17;3-2(4,5)1(6)7/h5-6,8-9H,1-4,7,13H2,(H,14,18);(H,6,7)
InChIKeyQZSWNSOSRFZSEX-UHFFFAOYSA-N
XLogP0.34
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 50.34
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
4-((2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl)cyclohexanecarbohydrazide
CID 4200874
6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N'-methylhexanehydrazide trifluoroacetate
CID 70980470
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide;1,1,1-trifluoropropan-2-one
CID 91069004
[[4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamoyl 2,2,2-trifluoroacetate
CID 174241392
KMUH (N-(kappa-maleimidoundecanoic acid) hydrazide, trifluoroacetic acid salt)
CID 124202979
EMCH (N-(epsilon-maleimidocaproic acid) hydrazide, trifluoroacetic acid salt)
CID 124202982
C20H29F3N4O6
CID 156026758
Mal-C2-cyclohexylcarboxyl-hydrazide hydrochloride
CID 16737821
[[2-[4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexyl]acetyl]amino]azanium
CID 59266690
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide;dihydrochloride
CID 66688235

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide;2,2,2-trifluoroacetic acid (CID 53482070) is 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide;2,2,2-trifluoroacetic acid is NNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide;2,2,2-trifluoroacetic acid?
The InChIKey is QZSWNSOSRFZSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3.C2HF3O2/c13-14-12(18)9-3-1-8(2-4-9)7-15-10(16)5-6-11(15)17;3-2(4,5)1(6)7/h5-6,8-9H,1-4,7,13H2,(H,14,18);(H,6,7).
What are the key properties of 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide;2,2,2-trifluoroacetic acid?
4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide;2,2,2-trifluoroacetic acid has a molecular weight of 365.31 g/mol, XLogP of 0.34, 3 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)methyl]cyclohexane-1-carbohydrazide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53482070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).