3-(4-chloro-2-methylanilino)-1-methylpyrrolidine-2,5-dione

C12H13ClN2O2 — CID 43411403

IUPAC3-(4-chloro-2-methylanilino)-1-methylpyrrolidine-2,5-dione
SMILESCc1cc(Cl)ccc1NC1CC(=O)N(C)C1=O
InChIInChI=1S/C12H13ClN2O2/c1-7-5-8(13)3-4-9(7)14-10-6-11(16)15(2)12(10)17/h3-5,10,14H,6H2,1-2H3
InChIKeyBWPRKRKFVTUWQK-UHFFFAOYSA-N
MW252.70 g/mol
LogP1.82
Rot. Bonds2

About 3-(4-chloro-2-methylanilino)-1-methylpyrrolidine-2,5-dione

3-(4-chloro-2-methylanilino)-1-methylpyrrolidine-2,5-dione (PubChem CID 43411403) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 3-(4-chloro-2-methylanilino)-1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(4-chloro-2-methylanilino)-1-methylpyrrolidine-2,5-dione
PubChem CID43411403
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name3-(4-chloro-2-methylanilino)-1-methylpyrrolidine-2,5-dione
SMILESCc1cc(Cl)ccc1NC1CC(=O)N(C)C1=O
InChIInChI=1S/C12H13ClN2O2/c1-7-5-8(13)3-4-9(7)14-10-6-11(16)15(2)12(10)17/h3-5,10,14H,6H2,1-2H3
InChIKeyBWPRKRKFVTUWQK-UHFFFAOYSA-N
XLogP1.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.82
H-Bond Donors ≤ 51
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-(4-chloro-2-methylanilino)-1-methylpyrrolidine-2,5-dione?
The IUPAC name of 3-(4-chloro-2-methylanilino)-1-methylpyrrolidine-2,5-dione (CID 43411403) is 3-(4-chloro-2-methylanilino)-1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(4-chloro-2-methylanilino)-1-methylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(4-chloro-2-methylanilino)-1-methylpyrrolidine-2,5-dione is Cc1cc(Cl)ccc1NC1CC(=O)N(C)C1=O.
What is the InChIKey of 3-(4-chloro-2-methylanilino)-1-methylpyrrolidine-2,5-dione?
The InChIKey is BWPRKRKFVTUWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-7-5-8(13)3-4-9(7)14-10-6-11(16)15(2)12(10)17/h3-5,10,14H,6H2,1-2H3.
What are the key properties of 3-(4-chloro-2-methylanilino)-1-methylpyrrolidine-2,5-dione?
3-(4-chloro-2-methylanilino)-1-methylpyrrolidine-2,5-dione has a molecular weight of 252.70 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methylanilino)-1-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 43411403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).