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

C11H8ClNO3 — CID 866463

IUPAC1-(3-chloro-4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C=CC2=O)cc1Cl
InChIInChI=1S/C11H8ClNO3/c1-16-9-3-2-7(6-8(9)12)13-10(14)4-5-11(13)15/h2-6H,1H3
InChIKeyXLCYQOVWGQZQRE-UHFFFAOYSA-N
MW237.64 g/mol
LogP1.78
Rot. Bonds2

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

1-(3-chloro-4-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 866463) has the molecular formula C11H8ClNO3 and a molecular weight of 237.64 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)pyrrole-2,5-dione
PubChem CID866463
Molecular FormulaC11H8ClNO3
Molecular Weight237.64 g/mol
Exact Mass237.02
IUPAC Name1-(3-chloro-4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C=CC2=O)cc1Cl
InChIInChI=1S/C11H8ClNO3/c1-16-9-3-2-7(6-8(9)12)13-10(14)4-5-11(13)15/h2-6H,1H3
InChIKeyXLCYQOVWGQZQRE-UHFFFAOYSA-N
XLogP1.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.64
LogP ≤ 51.78
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 1-(3-chloro-4-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)pyrrole-2,5-dione (CID 866463) is 1-(3-chloro-4-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)pyrrole-2,5-dione is COc1ccc(N2C(=O)C=CC2=O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is XLCYQOVWGQZQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO3/c1-16-9-3-2-7(6-8(9)12)13-10(14)4-5-11(13)15/h2-6H,1H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)pyrrole-2,5-dione?
1-(3-chloro-4-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 237.64 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 866463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).