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

C18H21ClN2O2 — CID 2910628

IUPAC3-(azepan-1-yl)-4-chloro-1-(4-ethylphenyl)pyrrole-2,5-dione
SMILESCCc1ccc(N2C(=O)C(Cl)=C(N3CCCCCC3)C2=O)cc1
InChIInChI=1S/C18H21ClN2O2/c1-2-13-7-9-14(10-8-13)21-17(22)15(19)16(18(21)23)20-11-5-3-4-6-12-20/h7-10H,2-6,11-12H2,1H3
InChIKeyORGMLHZRJJLGRS-UHFFFAOYSA-N
MW332.83 g/mol
LogP3.45
Rot. Bonds3

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

3-(azepan-1-yl)-4-chloro-1-(4-ethylphenyl)pyrrole-2,5-dione (PubChem CID 2910628) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is 3-(azepan-1-yl)-4-chloro-1-(4-ethylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(azepan-1-yl)-4-chloro-1-(4-ethylphenyl)pyrrole-2,5-dione
PubChem CID2910628
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Name3-(azepan-1-yl)-4-chloro-1-(4-ethylphenyl)pyrrole-2,5-dione
SMILESCCc1ccc(N2C(=O)C(Cl)=C(N3CCCCCC3)C2=O)cc1
InChIInChI=1S/C18H21ClN2O2/c1-2-13-7-9-14(10-8-13)21-17(22)15(19)16(18(21)23)20-11-5-3-4-6-12-20/h7-10H,2-6,11-12H2,1H3
InChIKeyORGMLHZRJJLGRS-UHFFFAOYSA-N
XLogP3.45
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.45
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-(4-ethylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(azepan-1-yl)-4-chloro-1-(4-ethylphenyl)pyrrole-2,5-dione (CID 2910628) is 3-(azepan-1-yl)-4-chloro-1-(4-ethylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(azepan-1-yl)-4-chloro-1-(4-ethylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(azepan-1-yl)-4-chloro-1-(4-ethylphenyl)pyrrole-2,5-dione is CCc1ccc(N2C(=O)C(Cl)=C(N3CCCCCC3)C2=O)cc1.
What is the InChIKey of 3-(azepan-1-yl)-4-chloro-1-(4-ethylphenyl)pyrrole-2,5-dione?
The InChIKey is ORGMLHZRJJLGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c1-2-13-7-9-14(10-8-13)21-17(22)15(19)16(18(21)23)20-11-5-3-4-6-12-20/h7-10H,2-6,11-12H2,1H3.
What are the key properties of 3-(azepan-1-yl)-4-chloro-1-(4-ethylphenyl)pyrrole-2,5-dione?
3-(azepan-1-yl)-4-chloro-1-(4-ethylphenyl)pyrrole-2,5-dione has a molecular weight of 332.83 g/mol, XLogP of 3.45, 3 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-(4-ethylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 2910628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).