1-benzyl-3-chloro-4-(cyclohexylamino)pyrrole-2,5-dione

C17H19ClN2O2 — CID 728019

IUPAC1-benzyl-3-chloro-4-(cyclohexylamino)pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(NC2CCCCC2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C17H19ClN2O2/c18-14-15(19-13-9-5-2-6-10-13)17(22)20(16(14)21)11-12-7-3-1-4-8-12/h1,3-4,7-8,13,19H,2,5-6,9-11H2
InChIKeyQXULVLRGWITVIC-UHFFFAOYSA-N
MW318.80 g/mol
LogP2.93
Rot. Bonds4

About 1-benzyl-3-chloro-4-(cyclohexylamino)pyrrole-2,5-dione

1-benzyl-3-chloro-4-(cyclohexylamino)pyrrole-2,5-dione (PubChem CID 728019) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is 1-benzyl-3-chloro-4-(cyclohexylamino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-chloro-4-(cyclohexylamino)pyrrole-2,5-dione
PubChem CID728019
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Name1-benzyl-3-chloro-4-(cyclohexylamino)pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(NC2CCCCC2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C17H19ClN2O2/c18-14-15(19-13-9-5-2-6-10-13)17(22)20(16(14)21)11-12-7-3-1-4-8-12/h1,3-4,7-8,13,19H,2,5-6,9-11H2
InChIKeyQXULVLRGWITVIC-UHFFFAOYSA-N
XLogP2.93
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 52.93
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 1-benzyl-3-chloro-4-(cyclohexylamino)pyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3-chloro-4-(cyclohexylamino)pyrrole-2,5-dione (CID 728019) is 1-benzyl-3-chloro-4-(cyclohexylamino)pyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3-chloro-4-(cyclohexylamino)pyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3-chloro-4-(cyclohexylamino)pyrrole-2,5-dione is O=C1C(Cl)=C(NC2CCCCC2)C(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-chloro-4-(cyclohexylamino)pyrrole-2,5-dione?
The InChIKey is QXULVLRGWITVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c18-14-15(19-13-9-5-2-6-10-13)17(22)20(16(14)21)11-12-7-3-1-4-8-12/h1,3-4,7-8,13,19H,2,5-6,9-11H2.
What are the key properties of 1-benzyl-3-chloro-4-(cyclohexylamino)pyrrole-2,5-dione?
1-benzyl-3-chloro-4-(cyclohexylamino)pyrrole-2,5-dione has a molecular weight of 318.80 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-chloro-4-(cyclohexylamino)pyrrole-2,5-dione is sourced from PubChem (CID 728019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).