2-chloro-1-methoxy-4-methyl-2H-pyrrol-5-one

C6H8ClNO2 — CID 118342162

IUPAC2-chloro-1-methoxy-4-methyl-2H-pyrrol-5-one
SMILESCON1C(=O)C(C)=CC1Cl
InChIInChI=1S/C6H8ClNO2/c1-4-3-5(7)8(10-2)6(4)9/h3,5H,1-2H3
InChIKeyMZGQRXPUQYJJFJ-UHFFFAOYSA-N
MW161.59 g/mol
LogP0.90
Rot. Bonds1

About 2-chloro-1-methoxy-4-methyl-2H-pyrrol-5-one

2-chloro-1-methoxy-4-methyl-2H-pyrrol-5-one (PubChem CID 118342162) has the molecular formula C6H8ClNO2 and a molecular weight of 161.59 g/mol. Its IUPAC name is 2-chloro-1-methoxy-4-methyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-chloro-1-methoxy-4-methyl-2H-pyrrol-5-one
PubChem CID118342162
Molecular FormulaC6H8ClNO2
Molecular Weight161.59 g/mol
Exact Mass161.02
IUPAC Name2-chloro-1-methoxy-4-methyl-2H-pyrrol-5-one
SMILESCON1C(=O)C(C)=CC1Cl
InChIInChI=1S/C6H8ClNO2/c1-4-3-5(7)8(10-2)6(4)9/h3,5H,1-2H3
InChIKeyMZGQRXPUQYJJFJ-UHFFFAOYSA-N
XLogP0.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.59
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methoxy-4-methyl-2H-pyrrol-5-one?
The IUPAC name of 2-chloro-1-methoxy-4-methyl-2H-pyrrol-5-one (CID 118342162) is 2-chloro-1-methoxy-4-methyl-2H-pyrrol-5-one.
What is the SMILES notation for 2-chloro-1-methoxy-4-methyl-2H-pyrrol-5-one?
The canonical SMILES for 2-chloro-1-methoxy-4-methyl-2H-pyrrol-5-one is CON1C(=O)C(C)=CC1Cl.
What is the InChIKey of 2-chloro-1-methoxy-4-methyl-2H-pyrrol-5-one?
The InChIKey is MZGQRXPUQYJJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClNO2/c1-4-3-5(7)8(10-2)6(4)9/h3,5H,1-2H3.
What are the key properties of 2-chloro-1-methoxy-4-methyl-2H-pyrrol-5-one?
2-chloro-1-methoxy-4-methyl-2H-pyrrol-5-one has a molecular weight of 161.59 g/mol, XLogP of 0.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-methoxy-4-methyl-2H-pyrrol-5-one is sourced from PubChem (CID 118342162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).