methyl 4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate

C12H15NO4 — CID 91119957

IUPACmethyl 4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(N2C(=O)C=CC2=O)CC1
InChIInChI=1S/C12H15NO4/c1-17-12(16)8-2-4-9(5-3-8)13-10(14)6-7-11(13)15/h6-9H,2-5H2,1H3
InChIKeyQRQVSECQTJSKRX-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.64
Rot. Bonds2

About methyl 4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate

methyl 4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate (PubChem CID 91119957) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is methyl 4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate
PubChem CID91119957
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namemethyl 4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(N2C(=O)C=CC2=O)CC1
InChIInChI=1S/C12H15NO4/c1-17-12(16)8-2-4-9(5-3-8)13-10(14)6-7-11(13)15/h6-9H,2-5H2,1H3
InChIKeyQRQVSECQTJSKRX-UHFFFAOYSA-N
XLogP0.64
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1-Methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid
CID 18512668
4-(2,5-Dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 19870282
4-(2,5-Dioxopyrrol-1-yl)-1-methylcyclohexane-1-carboxylic acid
CID 23325265
(2,5-Dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)cyclohexanecarboxylate
CID 59459672
4-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 63266196
cis-methyl (1R,3S)-3-[2-(5-oxo-2H-pyrrol-1-yl)propan-2-yl]cyclohexane-1-carboxylate
CID 68847734
Methyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 71160018
methyl 3-[2-(5-oxo-2H-pyrrol-1-yl)propan-2-yl]cyclohexane-1-carboxylate
CID 77563064
2-[3-(2,5-Dioxopyrrol-1-yl)cyclohexyl]acetic acid
CID 140013757
2-[4-(2,5-Dioxopyrrol-1-yl)cyclohexyl]acetic acid
CID 140013761
Methyl 4-(2-oxo-1-pyridinyl)cyclohexane-1-carboxylate
CID 151418487
Propan-2-yl 4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate
CID 164941807

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate (CID 91119957) is methyl 4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate is COC(=O)C1CCC(N2C(=O)C=CC2=O)CC1.
What is the InChIKey of methyl 4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate?
The InChIKey is QRQVSECQTJSKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-17-12(16)8-2-4-9(5-3-8)13-10(14)6-7-11(13)15/h6-9H,2-5H2,1H3.
What are the key properties of methyl 4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate?
methyl 4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate has a molecular weight of 237.25 g/mol, XLogP of 0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 91119957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).