(E)-but-2-enedioic acid;1-cyclohexylpyrrole-2,5-dione

C14H17NO6 — CID 172728362

IUPAC(E)-but-2-enedioic acid;1-cyclohexylpyrrole-2,5-dione
SMILESO=C(O)/C=C/C(=O)O.O=C1C=CC(=O)N1C1CCCCC1
InChIInChI=1S/C10H13NO2.C4H4O4/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;5-3(6)1-2-4(7)8/h6-8H,1-5H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHLLMEOABJXCLFU-WLHGVMLRSA-N
MW295.29 g/mol
LogP0.96
Rot. Bonds3

About (E)-but-2-enedioic acid;1-cyclohexylpyrrole-2,5-dione

(E)-but-2-enedioic acid;1-cyclohexylpyrrole-2,5-dione (PubChem CID 172728362) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-cyclohexylpyrrole-2,5-dione.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-cyclohexylpyrrole-2,5-dione
PubChem CID172728362
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name(E)-but-2-enedioic acid;1-cyclohexylpyrrole-2,5-dione
SMILESO=C(O)/C=C/C(=O)O.O=C1C=CC(=O)N1C1CCCCC1
InChIInChI=1S/C10H13NO2.C4H4O4/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;5-3(6)1-2-4(7)8/h6-8H,1-5H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHLLMEOABJXCLFU-WLHGVMLRSA-N
XLogP0.96
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-cyclohexylpyrrole-2,5-dione?
The IUPAC name of (E)-but-2-enedioic acid;1-cyclohexylpyrrole-2,5-dione (CID 172728362) is (E)-but-2-enedioic acid;1-cyclohexylpyrrole-2,5-dione.
What is the SMILES notation for (E)-but-2-enedioic acid;1-cyclohexylpyrrole-2,5-dione?
The canonical SMILES for (E)-but-2-enedioic acid;1-cyclohexylpyrrole-2,5-dione is O=C(O)/C=C/C(=O)O.O=C1C=CC(=O)N1C1CCCCC1.
What is the InChIKey of (E)-but-2-enedioic acid;1-cyclohexylpyrrole-2,5-dione?
The InChIKey is HLLMEOABJXCLFU-WLHGVMLRSA-N. The full InChI is InChI=1S/C10H13NO2.C4H4O4/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;5-3(6)1-2-4(7)8/h6-8H,1-5H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-cyclohexylpyrrole-2,5-dione?
(E)-but-2-enedioic acid;1-cyclohexylpyrrole-2,5-dione has a molecular weight of 295.29 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-cyclohexylpyrrole-2,5-dione is sourced from PubChem (CID 172728362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).