[[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]acetyl]amino]azanium

C13H20N3O3+ — CID 59266690

IUPAC[[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]acetyl]amino]azanium
SMILES[NH3+]NC(=O)CC1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C13H19N3O3/c14-15-11(17)7-9-1-3-10(4-2-9)8-16-12(18)5-6-13(16)19/h5-6,9-10H,1-4,7-8,14H2,(H,15,17)/p+1
InChIKeyGRWUISTXZVXZMF-UHFFFAOYSA-O
MW266.32 g/mol
LogP-0.62
Rot. Bonds4

About [[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]acetyl]amino]azanium

[[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]acetyl]amino]azanium (PubChem CID 59266690) has the molecular formula C13H20N3O3+ and a molecular weight of 266.32 g/mol. Its IUPAC name is [[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]acetyl]amino]azanium.

Molecular Properties

Compound Name[[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]acetyl]amino]azanium
PubChem CID59266690
Molecular FormulaC13H20N3O3+
Molecular Weight266.32 g/mol
Exact Mass266.15
IUPAC Name[[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]acetyl]amino]azanium
SMILES[NH3+]NC(=O)CC1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C13H19N3O3/c14-15-11(17)7-9-1-3-10(4-2-9)8-16-12(18)5-6-13(16)19/h5-6,9-10H,1-4,7-8,14H2,(H,15,17)/p+1
InChIKeyGRWUISTXZVXZMF-UHFFFAOYSA-O
XLogP-0.62
TPSA94.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-((2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl)cyclohexanecarbohydrazide
CID 4200874
4-(Maleimidomethyl)cyclohexane-1-carboxyl-hydrazide, Trifluoroacetic Acid Salt
CID 53482070
4-[(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)methyl]cyclohexanecarboxamide
CID 66787227
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide;1,1,1-trifluoropropan-2-one
CID 91069004
11-Maleimidoundecanoic Acid Hydrazide
CID 4438236
Mal-C2-cyclohexylcarboxyl-hydrazide hydrochloride
CID 16737821
4-(2,5-Dioxopyrrol-1-yl)cyclohexane-1-carbohydrazide
CID 20760742
4-(2,5-dioxopyrrol-1-yl)-N'-ethylcyclohexane-1-carbohydrazide
CID 20760743
2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-N-methylacetamide
CID 59514919
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide;dihydrochloride
CID 66688235
N'-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2-ethylpentanehydrazide
CID 68280462
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-methylcyclohexane-1-carbohydrazide
CID 71081334

Frequently Asked Questions

What is the IUPAC name of [[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]acetyl]amino]azanium?
The IUPAC name of [[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]acetyl]amino]azanium (CID 59266690) is [[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]acetyl]amino]azanium.
What is the SMILES notation for [[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]acetyl]amino]azanium?
The canonical SMILES for [[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]acetyl]amino]azanium is [NH3+]NC(=O)CC1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of [[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]acetyl]amino]azanium?
The InChIKey is GRWUISTXZVXZMF-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19N3O3/c14-15-11(17)7-9-1-3-10(4-2-9)8-16-12(18)5-6-13(16)19/h5-6,9-10H,1-4,7-8,14H2,(H,15,17)/p+1.
What are the key properties of [[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]acetyl]amino]azanium?
[[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]acetyl]amino]azanium has a molecular weight of 266.32 g/mol, XLogP of -0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]acetyl]amino]azanium is sourced from PubChem (CID 59266690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).