1-[(2,5-dioxopyrrol-1-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid

C13H16N2O5 — CID 54172607

IUPAC1-[(2,5-dioxopyrrol-1-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C1C=CC(=O)N1CNC(=O)C1(C(=O)O)CCCCC1
InChIInChI=1S/C13H16N2O5/c16-9-4-5-10(17)15(9)8-14-11(18)13(12(19)20)6-2-1-3-7-13/h4-5H,1-3,6-8H2,(H,14,18)(H,19,20)
InChIKeyOWBPPPQBDRWMFD-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.02
Rot. Bonds4

About 1-[(2,5-dioxopyrrol-1-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid

1-[(2,5-dioxopyrrol-1-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 54172607) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-[(2,5-dioxopyrrol-1-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-dioxopyrrol-1-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID54172607
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name1-[(2,5-dioxopyrrol-1-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C1C=CC(=O)N1CNC(=O)C1(C(=O)O)CCCCC1
InChIInChI=1S/C13H16N2O5/c16-9-4-5-10(17)15(9)8-14-11(18)13(12(19)20)6-2-1-3-7-13/h4-5H,1-3,6-8H2,(H,14,18)(H,19,20)
InChIKeyOWBPPPQBDRWMFD-UHFFFAOYSA-N
XLogP0.02
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dioxopyrrol-1-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2,5-dioxopyrrol-1-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 54172607) is 1-[(2,5-dioxopyrrol-1-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,5-dioxopyrrol-1-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2,5-dioxopyrrol-1-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid is O=C1C=CC(=O)N1CNC(=O)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[(2,5-dioxopyrrol-1-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is OWBPPPQBDRWMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c16-9-4-5-10(17)15(9)8-14-11(18)13(12(19)20)6-2-1-3-7-13/h4-5H,1-3,6-8H2,(H,14,18)(H,19,20).
What are the key properties of 1-[(2,5-dioxopyrrol-1-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
1-[(2,5-dioxopyrrol-1-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dioxopyrrol-1-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 54172607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).