1-(3-chloro-4-iodobenzoyl)-4-methylpyrrolidin-2-one

C12H11ClINO2 — CID 103222084

IUPAC1-(3-chloro-4-iodobenzoyl)-4-methylpyrrolidin-2-one
SMILESCC1CC(=O)N(C(=O)c2ccc(I)c(Cl)c2)C1
InChIInChI=1S/C12H11ClINO2/c1-7-4-11(16)15(6-7)12(17)8-2-3-10(14)9(13)5-8/h2-3,5,7H,4,6H2,1H3
InChIKeyKNOZHTKCNGOWPC-UHFFFAOYSA-N
MW363.58 g/mol
LogP2.95
Rot. Bonds1

About 1-(3-chloro-4-iodobenzoyl)-4-methylpyrrolidin-2-one

1-(3-chloro-4-iodobenzoyl)-4-methylpyrrolidin-2-one (PubChem CID 103222084) has the molecular formula C12H11ClINO2 and a molecular weight of 363.58 g/mol. Its IUPAC name is 1-(3-chloro-4-iodobenzoyl)-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-iodobenzoyl)-4-methylpyrrolidin-2-one
PubChem CID103222084
Molecular FormulaC12H11ClINO2
Molecular Weight363.58 g/mol
Exact Mass362.95
IUPAC Name1-(3-chloro-4-iodobenzoyl)-4-methylpyrrolidin-2-one
SMILESCC1CC(=O)N(C(=O)c2ccc(I)c(Cl)c2)C1
InChIInChI=1S/C12H11ClINO2/c1-7-4-11(16)15(6-7)12(17)8-2-3-10(14)9(13)5-8/h2-3,5,7H,4,6H2,1H3
InChIKeyKNOZHTKCNGOWPC-UHFFFAOYSA-N
XLogP2.95
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.58
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-iodobenzoyl)-4-methylpyrrolidin-2-one?
The IUPAC name of 1-(3-chloro-4-iodobenzoyl)-4-methylpyrrolidin-2-one (CID 103222084) is 1-(3-chloro-4-iodobenzoyl)-4-methylpyrrolidin-2-one.
What is the SMILES notation for 1-(3-chloro-4-iodobenzoyl)-4-methylpyrrolidin-2-one?
The canonical SMILES for 1-(3-chloro-4-iodobenzoyl)-4-methylpyrrolidin-2-one is CC1CC(=O)N(C(=O)c2ccc(I)c(Cl)c2)C1.
What is the InChIKey of 1-(3-chloro-4-iodobenzoyl)-4-methylpyrrolidin-2-one?
The InChIKey is KNOZHTKCNGOWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClINO2/c1-7-4-11(16)15(6-7)12(17)8-2-3-10(14)9(13)5-8/h2-3,5,7H,4,6H2,1H3.
What are the key properties of 1-(3-chloro-4-iodobenzoyl)-4-methylpyrrolidin-2-one?
1-(3-chloro-4-iodobenzoyl)-4-methylpyrrolidin-2-one has a molecular weight of 363.58 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-iodobenzoyl)-4-methylpyrrolidin-2-one is sourced from PubChem (CID 103222084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).