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

C12H14NO4- — CID 167333173

IUPAC3-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate
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)/p-1
InChIKeyJHJBLVMWUVUNFI-UHFFFAOYSA-M
MW236.25 g/mol
LogP-0.39
Rot. Bonds2

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

3-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate (PubChem CID 167333173) has the molecular formula C12H14NO4- and a molecular weight of 236.25 g/mol. Its IUPAC name is 3-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name3-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate
PubChem CID167333173
Molecular FormulaC12H14NO4-
Molecular Weight236.25 g/mol
Exact Mass236.09
IUPAC Name3-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate
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)/p-1
InChIKeyJHJBLVMWUVUNFI-UHFFFAOYSA-M
XLogP-0.39
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of 3-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate (CID 167333173) is 3-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for 3-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for 3-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate 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-carboxylate?
The InChIKey is JHJBLVMWUVUNFI-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate?
3-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate has a molecular weight of 236.25 g/mol, XLogP of -0.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 167333173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).