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

C14H19NO4 — CID 79525738

IUPAC4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCC1=C(C)C(=O)N(CC2CCC(C(=O)O)CC2)C1=O
InChIInChI=1S/C14H19NO4/c1-8-9(2)13(17)15(12(8)16)7-10-3-5-11(6-4-10)14(18)19/h10-11H,3-7H2,1-2H3,(H,18,19)
InChIKeyNERQFKBSYSSGOR-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.58
Rot. Bonds3

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

4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 79525738) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
PubChem CID79525738
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCC1=C(C)C(=O)N(CC2CCC(C(=O)O)CC2)C1=O
InChIInChI=1S/C14H19NO4/c1-8-9(2)13(17)15(12(8)16)7-10-3-5-11(6-4-10)14(18)19/h10-11H,3-7H2,1-2H3,(H,18,19)
InChIKeyNERQFKBSYSSGOR-UHFFFAOYSA-N
XLogP1.58
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid (CID 79525738) is 4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid is CC1=C(C)C(=O)N(CC2CCC(C(=O)O)CC2)C1=O.
What is the InChIKey of 4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is NERQFKBSYSSGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-8-9(2)13(17)15(12(8)16)7-10-3-5-11(6-4-10)14(18)19/h10-11H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?
4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79525738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).