2-cyclohexyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)acetic acid

C13H17NO4 — CID 54902102

IUPAC2-cyclohexyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)acetic acid
SMILESCC1=CC(=O)N(C(C(=O)O)C2CCCCC2)C1=O
InChIInChI=1S/C13H17NO4/c1-8-7-10(15)14(12(8)16)11(13(17)18)9-5-3-2-4-6-9/h7,9,11H,2-6H2,1H3,(H,17,18)
InChIKeyFFIDMSLNCHBIJD-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.34
Rot. Bonds3

About 2-cyclohexyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)acetic acid

2-cyclohexyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)acetic acid (PubChem CID 54902102) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-cyclohexyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)acetic acid.

Molecular Properties

Compound Name2-cyclohexyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)acetic acid
PubChem CID54902102
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-cyclohexyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)acetic acid
SMILESCC1=CC(=O)N(C(C(=O)O)C2CCCCC2)C1=O
InChIInChI=1S/C13H17NO4/c1-8-7-10(15)14(12(8)16)11(13(17)18)9-5-3-2-4-6-9/h7,9,11H,2-6H2,1H3,(H,17,18)
InChIKeyFFIDMSLNCHBIJD-UHFFFAOYSA-N
XLogP1.34
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)acetic acid?
The IUPAC name of 2-cyclohexyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)acetic acid (CID 54902102) is 2-cyclohexyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)acetic acid.
What is the SMILES notation for 2-cyclohexyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)acetic acid?
The canonical SMILES for 2-cyclohexyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)acetic acid is CC1=CC(=O)N(C(C(=O)O)C2CCCCC2)C1=O.
What is the InChIKey of 2-cyclohexyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)acetic acid?
The InChIKey is FFIDMSLNCHBIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-7-10(15)14(12(8)16)11(13(17)18)9-5-3-2-4-6-9/h7,9,11H,2-6H2,1H3,(H,17,18).
What are the key properties of 2-cyclohexyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)acetic acid?
2-cyclohexyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)acetic acid has a molecular weight of 251.28 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)acetic acid is sourced from PubChem (CID 54902102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).