3-(azepan-1-yl)-4-chloro-1-(2-chlorophenyl)pyrrole-2,5-dione

C16H16Cl2N2O2 — CID 720510

IUPAC3-(azepan-1-yl)-4-chloro-1-(2-chlorophenyl)pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(N2CCCCCC2)C(=O)N1c1ccccc1Cl
InChIInChI=1S/C16H16Cl2N2O2/c17-11-7-3-4-8-12(11)20-15(21)13(18)14(16(20)22)19-9-5-1-2-6-10-19/h3-4,7-8H,1-2,5-6,9-10H2
InChIKeyPDTNUZHYRCRNHI-UHFFFAOYSA-N
MW339.22 g/mol
LogP3.54
Rot. Bonds2

About 3-(azepan-1-yl)-4-chloro-1-(2-chlorophenyl)pyrrole-2,5-dione

3-(azepan-1-yl)-4-chloro-1-(2-chlorophenyl)pyrrole-2,5-dione (PubChem CID 720510) has the molecular formula C16H16Cl2N2O2 and a molecular weight of 339.22 g/mol. Its IUPAC name is 3-(azepan-1-yl)-4-chloro-1-(2-chlorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(azepan-1-yl)-4-chloro-1-(2-chlorophenyl)pyrrole-2,5-dione
PubChem CID720510
Molecular FormulaC16H16Cl2N2O2
Molecular Weight339.22 g/mol
Exact Mass338.06
IUPAC Name3-(azepan-1-yl)-4-chloro-1-(2-chlorophenyl)pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(N2CCCCCC2)C(=O)N1c1ccccc1Cl
InChIInChI=1S/C16H16Cl2N2O2/c17-11-7-3-4-8-12(11)20-15(21)13(18)14(16(20)22)19-9-5-1-2-6-10-19/h3-4,7-8H,1-2,5-6,9-10H2
InChIKeyPDTNUZHYRCRNHI-UHFFFAOYSA-N
XLogP3.54
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 53.54
H-Bond Donors ≤ 50
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 3-(azepan-1-yl)-4-chloro-1-(2-chlorophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(azepan-1-yl)-4-chloro-1-(2-chlorophenyl)pyrrole-2,5-dione (CID 720510) is 3-(azepan-1-yl)-4-chloro-1-(2-chlorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(azepan-1-yl)-4-chloro-1-(2-chlorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(azepan-1-yl)-4-chloro-1-(2-chlorophenyl)pyrrole-2,5-dione is O=C1C(Cl)=C(N2CCCCCC2)C(=O)N1c1ccccc1Cl.
What is the InChIKey of 3-(azepan-1-yl)-4-chloro-1-(2-chlorophenyl)pyrrole-2,5-dione?
The InChIKey is PDTNUZHYRCRNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2O2/c17-11-7-3-4-8-12(11)20-15(21)13(18)14(16(20)22)19-9-5-1-2-6-10-19/h3-4,7-8H,1-2,5-6,9-10H2.
What are the key properties of 3-(azepan-1-yl)-4-chloro-1-(2-chlorophenyl)pyrrole-2,5-dione?
3-(azepan-1-yl)-4-chloro-1-(2-chlorophenyl)pyrrole-2,5-dione has a molecular weight of 339.22 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-4-chloro-1-(2-chlorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 720510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).