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

C14H14ClNO3 — CID 110583845

IUPAC3-chloro-4-(2-methoxyphenyl)-1-propan-2-ylpyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(Cl)C(=O)N(C(C)C)C1=O
InChIInChI=1S/C14H14ClNO3/c1-8(2)16-13(17)11(12(15)14(16)18)9-6-4-5-7-10(9)19-3/h4-8H,1-3H3
InChIKeyGJIJRXTWLJBPLJ-UHFFFAOYSA-N
MW279.72 g/mol
LogP2.42
Rot. Bonds3

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

3-chloro-4-(2-methoxyphenyl)-1-propan-2-ylpyrrole-2,5-dione (PubChem CID 110583845) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is 3-chloro-4-(2-methoxyphenyl)-1-propan-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-4-(2-methoxyphenyl)-1-propan-2-ylpyrrole-2,5-dione
PubChem CID110583845
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Name3-chloro-4-(2-methoxyphenyl)-1-propan-2-ylpyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(Cl)C(=O)N(C(C)C)C1=O
InChIInChI=1S/C14H14ClNO3/c1-8(2)16-13(17)11(12(15)14(16)18)9-6-4-5-7-10(9)19-3/h4-8H,1-3H3
InChIKeyGJIJRXTWLJBPLJ-UHFFFAOYSA-N
XLogP2.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 52.42
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-chloro-4-(2-methoxyphenyl)-1-propan-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-chloro-4-(2-methoxyphenyl)-1-propan-2-ylpyrrole-2,5-dione (CID 110583845) is 3-chloro-4-(2-methoxyphenyl)-1-propan-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-4-(2-methoxyphenyl)-1-propan-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-chloro-4-(2-methoxyphenyl)-1-propan-2-ylpyrrole-2,5-dione is COc1ccccc1C1=C(Cl)C(=O)N(C(C)C)C1=O.
What is the InChIKey of 3-chloro-4-(2-methoxyphenyl)-1-propan-2-ylpyrrole-2,5-dione?
The InChIKey is GJIJRXTWLJBPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-8(2)16-13(17)11(12(15)14(16)18)9-6-4-5-7-10(9)19-3/h4-8H,1-3H3.
What are the key properties of 3-chloro-4-(2-methoxyphenyl)-1-propan-2-ylpyrrole-2,5-dione?
3-chloro-4-(2-methoxyphenyl)-1-propan-2-ylpyrrole-2,5-dione has a molecular weight of 279.72 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-methoxyphenyl)-1-propan-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110583845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).