3-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate

C11H12NO4- — CID 167333299

IUPAC3-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate
SMILESO=C([O-])C1CCCC(N2C(=O)C=CC2=O)C1
InChIInChI=1S/C11H13NO4/c13-9-4-5-10(14)12(9)8-3-1-2-7(6-8)11(15)16/h4-5,7-8H,1-3,6H2,(H,15,16)/p-1
InChIKeyNGNRDUPRLDTUDW-UHFFFAOYSA-M
MW222.22 g/mol
LogP-0.78
Rot. Bonds2

About 3-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate

3-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate (PubChem CID 167333299) has the molecular formula C11H12NO4- and a molecular weight of 222.22 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate
PubChem CID167333299
Molecular FormulaC11H12NO4-
Molecular Weight222.22 g/mol
Exact Mass222.08
IUPAC Name3-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate
SMILESO=C([O-])C1CCCC(N2C(=O)C=CC2=O)C1
InChIInChI=1S/C11H13NO4/c13-9-4-5-10(14)12(9)8-3-1-2-7(6-8)11(15)16/h4-5,7-8H,1-3,6H2,(H,15,16)/p-1
InChIKeyNGNRDUPRLDTUDW-UHFFFAOYSA-M
XLogP-0.78
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate (CID 167333299) is 3-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate is O=C([O-])C1CCCC(N2C(=O)C=CC2=O)C1.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate?
The InChIKey is NGNRDUPRLDTUDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13NO4/c13-9-4-5-10(14)12(9)8-3-1-2-7(6-8)11(15)16/h4-5,7-8H,1-3,6H2,(H,15,16)/p-1.
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate?
3-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate has a molecular weight of 222.22 g/mol, XLogP of -0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 167333299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).