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

C12H15NO4 — CID 55146344

IUPAC3-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
SMILESCC1=CC(=O)N(C2CCCC(C(=O)O)C2)C1=O
InChIInChI=1S/C12H15NO4/c1-7-5-10(14)13(11(7)15)9-4-2-3-8(6-9)12(16)17/h5,8-9H,2-4,6H2,1H3,(H,16,17)
InChIKeyJHJBLVMWUVUNFI-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.94
Rot. Bonds2

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

3-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid (PubChem CID 55146344) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
PubChem CID55146344
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name3-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
SMILESCC1=CC(=O)N(C2CCCC(C(=O)O)C2)C1=O
InChIInChI=1S/C12H15NO4/c1-7-5-10(14)13(11(7)15)9-4-2-3-8(6-9)12(16)17/h5,8-9H,2-4,6H2,1H3,(H,16,17)
InChIKeyJHJBLVMWUVUNFI-UHFFFAOYSA-N
XLogP0.94
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.94
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

4-(N-Maleimidomethyl)cyclohexane-1-carboxylic Acid
CID 11548799
2-Cyclohexyl-2-(2,5-dioxopyrrol-1-yl)acetic acid
CID 54902244
3-(2,5-Dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 63042764
3-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 63266718
2-(2,5-Dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 64817617
2-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 65882918
Mal(3-Me)-AMCHC
CID 79525055
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
2-[3-(2,5-Dioxopyrrol-1-yl)cyclohexyl]acetic acid
CID 140013757
2-[4-(2,5-Dioxopyrrol-1-yl)cyclohexyl]acetic acid
CID 140013761
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;propane
CID 144296324

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid (CID 55146344) is 3-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid is CC1=CC(=O)N(C2CCCC(C(=O)O)C2)C1=O.
What is the InChIKey of 3-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid?
The InChIKey is JHJBLVMWUVUNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-7-5-10(14)13(11(7)15)9-4-2-3-8(6-9)12(16)17/h5,8-9H,2-4,6H2,1H3,(H,16,17).
What are the key properties of 3-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid?
3-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid has a molecular weight of 237.25 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 55146344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).