acetic acid;1-cyclohexylpyrrole-2,5-dione

C12H17NO4 — CID 162306677

IUPACacetic acid;1-cyclohexylpyrrole-2,5-dione
SMILESCC(=O)O.O=C1C=CC(=O)N1C1CCCCC1
InChIInChI=1S/C10H13NO2.C2H4O2/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;1-2(3)4/h6-8H,1-5H2;1H3,(H,3,4)
InChIKeyDQWODLAMFVCGJX-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.34
Rot. Bonds1

About acetic acid;1-cyclohexylpyrrole-2,5-dione

acetic acid;1-cyclohexylpyrrole-2,5-dione (PubChem CID 162306677) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is acetic acid;1-cyclohexylpyrrole-2,5-dione.

Molecular Properties

Compound Nameacetic acid;1-cyclohexylpyrrole-2,5-dione
PubChem CID162306677
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameacetic acid;1-cyclohexylpyrrole-2,5-dione
SMILESCC(=O)O.O=C1C=CC(=O)N1C1CCCCC1
InChIInChI=1S/C10H13NO2.C2H4O2/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;1-2(3)4/h6-8H,1-5H2;1H3,(H,3,4)
InChIKeyDQWODLAMFVCGJX-UHFFFAOYSA-N
XLogP1.34
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 ≤ 51.34
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 acetic acid;1-cyclohexylpyrrole-2,5-dione?
The IUPAC name of acetic acid;1-cyclohexylpyrrole-2,5-dione (CID 162306677) is acetic acid;1-cyclohexylpyrrole-2,5-dione.
What is the SMILES notation for acetic acid;1-cyclohexylpyrrole-2,5-dione?
The canonical SMILES for acetic acid;1-cyclohexylpyrrole-2,5-dione is CC(=O)O.O=C1C=CC(=O)N1C1CCCCC1.
What is the InChIKey of acetic acid;1-cyclohexylpyrrole-2,5-dione?
The InChIKey is DQWODLAMFVCGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.C2H4O2/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;1-2(3)4/h6-8H,1-5H2;1H3,(H,3,4).
What are the key properties of acetic acid;1-cyclohexylpyrrole-2,5-dione?
acetic acid;1-cyclohexylpyrrole-2,5-dione has a molecular weight of 239.27 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-cyclohexylpyrrole-2,5-dione is sourced from PubChem (CID 162306677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).