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

C14H19NO4 — CID 55169639

IUPAC1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-methylcyclohexane-1-carboxylic acid
SMILESCC1=C(C)C(=O)N(C2(C(=O)O)CCC(C)CC2)C1=O
InChIInChI=1S/C14H19NO4/c1-8-4-6-14(7-5-8,13(18)19)15-11(16)9(2)10(3)12(15)17/h8H,4-7H2,1-3H3,(H,18,19)
InChIKeyFMKMDOFTJKDCCK-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.73
Rot. Bonds2

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

1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-methylcyclohexane-1-carboxylic acid (PubChem CID 55169639) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-methylcyclohexane-1-carboxylic acid
PubChem CID55169639
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-methylcyclohexane-1-carboxylic acid
SMILESCC1=C(C)C(=O)N(C2(C(=O)O)CCC(C)CC2)C1=O
InChIInChI=1S/C14H19NO4/c1-8-4-6-14(7-5-8,13(18)19)15-11(16)9(2)10(3)12(15)17/h8H,4-7H2,1-3H3,(H,18,19)
InChIKeyFMKMDOFTJKDCCK-UHFFFAOYSA-N
XLogP1.73
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.73
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 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-methylcyclohexane-1-carboxylic acid (CID 55169639) is 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-methylcyclohexane-1-carboxylic acid is CC1=C(C)C(=O)N(C2(C(=O)O)CCC(C)CC2)C1=O.
What is the InChIKey of 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is FMKMDOFTJKDCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-8-4-6-14(7-5-8,13(18)19)15-11(16)9(2)10(3)12(15)17/h8H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-methylcyclohexane-1-carboxylic acid?
1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 55169639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).