1-cyclohexylpyrrole-2,5-dione;2-methylprop-2-enoic acid

C14H19NO4 — CID 159453711

IUPAC1-cyclohexylpyrrole-2,5-dione;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.O=C1C=CC(=O)N1C1CCCCC1
InChIInChI=1S/C10H13NO2.C4H6O2/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;1-3(2)4(5)6/h6-8H,1-5H2;1H2,2H3,(H,5,6)
InChIKeyLTRWBUWYDDTCKE-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.89
Rot. Bonds2

About 1-cyclohexylpyrrole-2,5-dione;2-methylprop-2-enoic acid

1-cyclohexylpyrrole-2,5-dione;2-methylprop-2-enoic acid (PubChem CID 159453711) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-cyclohexylpyrrole-2,5-dione;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name1-cyclohexylpyrrole-2,5-dione;2-methylprop-2-enoic acid
PubChem CID159453711
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name1-cyclohexylpyrrole-2,5-dione;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.O=C1C=CC(=O)N1C1CCCCC1
InChIInChI=1S/C10H13NO2.C4H6O2/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;1-3(2)4(5)6/h6-8H,1-5H2;1H2,2H3,(H,5,6)
InChIKeyLTRWBUWYDDTCKE-UHFFFAOYSA-N
XLogP1.89
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[cyclohexyl(methyl)amino]-4-oxobut-2-enoic acid
CID 1678747
1-Cyclohexylpyrrole-2,5-dione;methyl 2-methylprop-2-enoate
CID 19016614
(E)-4-[Cyclohexyl(methyl)amino]-4-oxo-2-butenoic acid
CID 3628247
(E)-3-(1-cyclohexyl-2,5-dioxopyrrol-3-yl)-2-methylprop-2-enoic acid
CID 141120419
1-Cyclohexylpyrrole-2,5-dione;prop-2-enoic acid
CID 160055037
Acetic acid;1-cyclohexylpyrrole-2,5-dione
CID 162306677
(E)-but-2-enedioic acid;1-cyclohexylpyrrole-2,5-dione
CID 172728362
But-3-enoic acid;1-cyclohexylpyrrole-2,5-dione
CID 174833652
3-[Cyclohexyl(2-methylprop-2-enoyl)amino]-2-methylprop-2-enoic acid
CID 175055427
(Z)-but-2-enedioic acid;1-cyclohexylpyrrole-2,5-dione
CID 175300789
4-[Cyclohexyl(methyl)amino]-4-oxo-2-butenoic acid
CID 1678745
(E)-4-[cyclohexyl(ethyl)amino]-4-oxobut-2-enoic acid
CID 16790852

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylpyrrole-2,5-dione;2-methylprop-2-enoic acid?
The IUPAC name of 1-cyclohexylpyrrole-2,5-dione;2-methylprop-2-enoic acid (CID 159453711) is 1-cyclohexylpyrrole-2,5-dione;2-methylprop-2-enoic acid.
What is the SMILES notation for 1-cyclohexylpyrrole-2,5-dione;2-methylprop-2-enoic acid?
The canonical SMILES for 1-cyclohexylpyrrole-2,5-dione;2-methylprop-2-enoic acid is C=C(C)C(=O)O.O=C1C=CC(=O)N1C1CCCCC1.
What is the InChIKey of 1-cyclohexylpyrrole-2,5-dione;2-methylprop-2-enoic acid?
The InChIKey is LTRWBUWYDDTCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.C4H6O2/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;1-3(2)4(5)6/h6-8H,1-5H2;1H2,2H3,(H,5,6).
What are the key properties of 1-cyclohexylpyrrole-2,5-dione;2-methylprop-2-enoic acid?
1-cyclohexylpyrrole-2,5-dione;2-methylprop-2-enoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylpyrrole-2,5-dione;2-methylprop-2-enoic acid is sourced from PubChem (CID 159453711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).