cyclohexanecarboxylic acid;1-methylpyrrole-2,5-dione

C12H17NO4 — CID 22568349

IUPACcyclohexanecarboxylic acid;1-methylpyrrole-2,5-dione
SMILESCN1C(=O)C=CC1=O.O=C(O)C1CCCCC1
InChIInChI=1S/C7H12O2.C5H5NO2/c8-7(9)6-4-2-1-3-5-6;1-6-4(7)2-3-5(6)8/h6H,1-5H2,(H,8,9);2-3H,1H3
InChIKeyBOCYHRZCSPKBPX-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.19
Rot. Bonds1

About cyclohexanecarboxylic acid;1-methylpyrrole-2,5-dione

cyclohexanecarboxylic acid;1-methylpyrrole-2,5-dione (PubChem CID 22568349) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is cyclohexanecarboxylic acid;1-methylpyrrole-2,5-dione.

Molecular Properties

Compound Namecyclohexanecarboxylic acid;1-methylpyrrole-2,5-dione
PubChem CID22568349
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namecyclohexanecarboxylic acid;1-methylpyrrole-2,5-dione
SMILESCN1C(=O)C=CC1=O.O=C(O)C1CCCCC1
InChIInChI=1S/C7H12O2.C5H5NO2/c8-7(9)6-4-2-1-3-5-6;1-6-4(7)2-3-5(6)8/h6H,1-5H2,(H,8,9);2-3H,1H3
InChIKeyBOCYHRZCSPKBPX-UHFFFAOYSA-N
XLogP1.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.19
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
(Maleimidomethyl) cyclo-hexanecarboxylate
CID 21475583
4-(Maleimidoethyl)cyclohexane carboxylic acid
CID 54129126
1-(1-Methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid
CID 19604117
4-Methylcyclohexane-1-carboxylic acid;pyrrole-2,5-dione
CID 21889226
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydrochloride
CID 24763399
(2,5-Dioxopyrrol-1-yl)methyl 2-ethylhexanoate
CID 54296249
8-[3-(2,5-Dioxopyrrol-1-yl)propyl]pentadecanedioic acid
CID 59709130
3-(2,5-Dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 63042764
6-(2,5-Dioxopyrrol-1-yl)-4-methylhexanoic acid
CID 64364557
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

Frequently Asked Questions

What is the IUPAC name of cyclohexanecarboxylic acid;1-methylpyrrole-2,5-dione?
The IUPAC name of cyclohexanecarboxylic acid;1-methylpyrrole-2,5-dione (CID 22568349) is cyclohexanecarboxylic acid;1-methylpyrrole-2,5-dione.
What is the SMILES notation for cyclohexanecarboxylic acid;1-methylpyrrole-2,5-dione?
The canonical SMILES for cyclohexanecarboxylic acid;1-methylpyrrole-2,5-dione is CN1C(=O)C=CC1=O.O=C(O)C1CCCCC1.
What is the InChIKey of cyclohexanecarboxylic acid;1-methylpyrrole-2,5-dione?
The InChIKey is BOCYHRZCSPKBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C5H5NO2/c8-7(9)6-4-2-1-3-5-6;1-6-4(7)2-3-5(6)8/h6H,1-5H2,(H,8,9);2-3H,1H3.
What are the key properties of cyclohexanecarboxylic acid;1-methylpyrrole-2,5-dione?
cyclohexanecarboxylic acid;1-methylpyrrole-2,5-dione has a molecular weight of 239.27 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanecarboxylic acid;1-methylpyrrole-2,5-dione is sourced from PubChem (CID 22568349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).