4-(cyclohexen-1-yl)-2,5-dihydropyrrole-1,2-dicarboxylic acid

C12H15NO4 — CID 170160411

IUPAC4-(cyclohexen-1-yl)-2,5-dihydropyrrole-1,2-dicarboxylic acid
SMILESO=C(O)C1C=C(C2=CCCCC2)CN1C(=O)O
InChIInChI=1S/C12H15NO4/c14-11(15)10-6-9(7-13(10)12(16)17)8-4-2-1-3-5-8/h4,6,10H,1-3,5,7H2,(H,14,15)(H,16,17)
InChIKeyQWEPFBOZPLIAGE-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.86
Rot. Bonds2

About 4-(cyclohexen-1-yl)-2,5-dihydropyrrole-1,2-dicarboxylic acid

4-(cyclohexen-1-yl)-2,5-dihydropyrrole-1,2-dicarboxylic acid (PubChem CID 170160411) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 4-(cyclohexen-1-yl)-2,5-dihydropyrrole-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4-(cyclohexen-1-yl)-2,5-dihydropyrrole-1,2-dicarboxylic acid
PubChem CID170160411
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name4-(cyclohexen-1-yl)-2,5-dihydropyrrole-1,2-dicarboxylic acid
SMILESO=C(O)C1C=C(C2=CCCCC2)CN1C(=O)O
InChIInChI=1S/C12H15NO4/c14-11(15)10-6-9(7-13(10)12(16)17)8-4-2-1-3-5-8/h4,6,10H,1-3,5,7H2,(H,14,15)(H,16,17)
InChIKeyQWEPFBOZPLIAGE-UHFFFAOYSA-N
XLogP1.86
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexen-1-yl)-2,5-dihydropyrrole-1,2-dicarboxylic acid?
The IUPAC name of 4-(cyclohexen-1-yl)-2,5-dihydropyrrole-1,2-dicarboxylic acid (CID 170160411) is 4-(cyclohexen-1-yl)-2,5-dihydropyrrole-1,2-dicarboxylic acid.
What is the SMILES notation for 4-(cyclohexen-1-yl)-2,5-dihydropyrrole-1,2-dicarboxylic acid?
The canonical SMILES for 4-(cyclohexen-1-yl)-2,5-dihydropyrrole-1,2-dicarboxylic acid is O=C(O)C1C=C(C2=CCCCC2)CN1C(=O)O.
What is the InChIKey of 4-(cyclohexen-1-yl)-2,5-dihydropyrrole-1,2-dicarboxylic acid?
The InChIKey is QWEPFBOZPLIAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c14-11(15)10-6-9(7-13(10)12(16)17)8-4-2-1-3-5-8/h4,6,10H,1-3,5,7H2,(H,14,15)(H,16,17).
What are the key properties of 4-(cyclohexen-1-yl)-2,5-dihydropyrrole-1,2-dicarboxylic acid?
4-(cyclohexen-1-yl)-2,5-dihydropyrrole-1,2-dicarboxylic acid has a molecular weight of 237.25 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexen-1-yl)-2,5-dihydropyrrole-1,2-dicarboxylic acid is sourced from PubChem (CID 170160411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).