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

C16H17ClN2O3 — CID 650138

IUPAC1-benzyl-3-chloro-4-(oxolan-2-ylmethylamino)pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(NCC2CCCO2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C16H17ClN2O3/c17-13-14(18-9-12-7-4-8-22-12)16(21)19(15(13)20)10-11-5-2-1-3-6-11/h1-3,5-6,12,18H,4,7-10H2
InChIKeyUPINMDZITVUWGF-UHFFFAOYSA-N
MW320.78 g/mol
LogP1.77
Rot. Bonds5

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

1-benzyl-3-chloro-4-(oxolan-2-ylmethylamino)pyrrole-2,5-dione (PubChem CID 650138) has the molecular formula C16H17ClN2O3 and a molecular weight of 320.78 g/mol. Its IUPAC name is 1-benzyl-3-chloro-4-(oxolan-2-ylmethylamino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-chloro-4-(oxolan-2-ylmethylamino)pyrrole-2,5-dione
PubChem CID650138
Molecular FormulaC16H17ClN2O3
Molecular Weight320.78 g/mol
Exact Mass320.09
IUPAC Name1-benzyl-3-chloro-4-(oxolan-2-ylmethylamino)pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(NCC2CCCO2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C16H17ClN2O3/c17-13-14(18-9-12-7-4-8-22-12)16(21)19(15(13)20)10-11-5-2-1-3-6-11/h1-3,5-6,12,18H,4,7-10H2
InChIKeyUPINMDZITVUWGF-UHFFFAOYSA-N
XLogP1.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(oxolan-2-ylmethylamino)pyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3-chloro-4-(oxolan-2-ylmethylamino)pyrrole-2,5-dione (CID 650138) is 1-benzyl-3-chloro-4-(oxolan-2-ylmethylamino)pyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3-chloro-4-(oxolan-2-ylmethylamino)pyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3-chloro-4-(oxolan-2-ylmethylamino)pyrrole-2,5-dione is O=C1C(Cl)=C(NCC2CCCO2)C(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-chloro-4-(oxolan-2-ylmethylamino)pyrrole-2,5-dione?
The InChIKey is UPINMDZITVUWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O3/c17-13-14(18-9-12-7-4-8-22-12)16(21)19(15(13)20)10-11-5-2-1-3-6-11/h1-3,5-6,12,18H,4,7-10H2.
What are the key properties of 1-benzyl-3-chloro-4-(oxolan-2-ylmethylamino)pyrrole-2,5-dione?
1-benzyl-3-chloro-4-(oxolan-2-ylmethylamino)pyrrole-2,5-dione has a molecular weight of 320.78 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-chloro-4-(oxolan-2-ylmethylamino)pyrrole-2,5-dione is sourced from PubChem (CID 650138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).