3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate

C13H16NO4- — CID 167333280

IUPAC3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate
SMILESCC1=C(C)C(=O)N(C2CCCC(C(=O)[O-])C2)C1=O
InChIInChI=1S/C13H17NO4/c1-7-8(2)12(16)14(11(7)15)10-5-3-4-9(6-10)13(17)18/h9-10H,3-6H2,1-2H3,(H,17,18)/p-1
InChIKeyIUDGLGWZOMRZLX-UHFFFAOYSA-M
MW250.27 g/mol
LogP0.00
Rot. Bonds2

About 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate

3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate (PubChem CID 167333280) has the molecular formula C13H16NO4- and a molecular weight of 250.27 g/mol. Its IUPAC name is 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate
PubChem CID167333280
Molecular FormulaC13H16NO4-
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate
SMILESCC1=C(C)C(=O)N(C2CCCC(C(=O)[O-])C2)C1=O
InChIInChI=1S/C13H17NO4/c1-7-8(2)12(16)14(11(7)15)10-5-3-4-9(6-10)13(17)18/h9-10H,3-6H2,1-2H3,(H,17,18)/p-1
InChIKeyIUDGLGWZOMRZLX-UHFFFAOYSA-M
XLogP0.00
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 50.00
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-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate (CID 167333280) is 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate is CC1=C(C)C(=O)N(C2CCCC(C(=O)[O-])C2)C1=O.
What is the InChIKey of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate?
The InChIKey is IUDGLGWZOMRZLX-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17NO4/c1-7-8(2)12(16)14(11(7)15)10-5-3-4-9(6-10)13(17)18/h9-10H,3-6H2,1-2H3,(H,17,18)/p-1.
What are the key properties of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate?
3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate has a molecular weight of 250.27 g/mol, XLogP of 0.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 167333280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).