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

C13H17NO4 — CID 63266718

IUPAC3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
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)
InChIKeyIUDGLGWZOMRZLX-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.34
Rot. Bonds2

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

3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid (PubChem CID 63266718) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
PubChem CID63266718
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
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)
InChIKeyIUDGLGWZOMRZLX-UHFFFAOYSA-N
XLogP1.34
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-Methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 55146344
3-(2,5-Dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 63042764
4-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 63266196
Mal(3-Me)-AMCHC
CID 79525055
4-[(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 79525738
5-(2,5-Dioxopyrrol-1-yl)cyclohexane-1,3-dicarboxylic acid
CID 140003579
2-[2-(2,5-Dioxopyrrol-1-yl)cyclohexyl]acetic acid
CID 140013752
4-[(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 167333129
3-(1,3-Dioxo-4,5,6,7-tetrahydroisoindol-2-yl)cyclohexane-1-carboxylic acid
CID 167333131
3-(3-Methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate
CID 167333173
3-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate
CID 167333280
3-(2,5-Dioxopyrrol-1-yl)cyclohexane-1-carboxylate
CID 167333299

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid (CID 63266718) is 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid 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-carboxylic acid?
The InChIKey is IUDGLGWZOMRZLX-UHFFFAOYSA-N. 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).
What are the key properties of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid?
3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63266718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).