3-[5-(3-chloro-3-oxopropyl)-1-methylpyrrol-2-yl]propanoyl chloride

C11H13Cl2NO2 — CID 101056128

IUPAC3-[5-(3-chloro-3-oxopropyl)-1-methylpyrrol-2-yl]propanoyl chloride
SMILESCn1c(CCC(=O)Cl)ccc1CCC(=O)Cl
InChIInChI=1S/C11H13Cl2NO2/c1-14-8(4-6-10(12)15)2-3-9(14)5-7-11(13)16/h2-3H,4-7H2,1H3
InChIKeyOVKGBBNPQQHLRZ-UHFFFAOYSA-N
MW262.14 g/mol
LogP2.42
Rot. Bonds6

About 3-[5-(3-chloro-3-oxopropyl)-1-methylpyrrol-2-yl]propanoyl chloride

3-[5-(3-chloro-3-oxopropyl)-1-methylpyrrol-2-yl]propanoyl chloride (PubChem CID 101056128) has the molecular formula C11H13Cl2NO2 and a molecular weight of 262.14 g/mol. Its IUPAC name is 3-[5-(3-chloro-3-oxopropyl)-1-methylpyrrol-2-yl]propanoyl chloride.

Molecular Properties

Compound Name3-[5-(3-chloro-3-oxopropyl)-1-methylpyrrol-2-yl]propanoyl chloride
PubChem CID101056128
Molecular FormulaC11H13Cl2NO2
Molecular Weight262.14 g/mol
Exact Mass261.03
IUPAC Name3-[5-(3-chloro-3-oxopropyl)-1-methylpyrrol-2-yl]propanoyl chloride
SMILESCn1c(CCC(=O)Cl)ccc1CCC(=O)Cl
InChIInChI=1S/C11H13Cl2NO2/c1-14-8(4-6-10(12)15)2-3-9(14)5-7-11(13)16/h2-3H,4-7H2,1H3
InChIKeyOVKGBBNPQQHLRZ-UHFFFAOYSA-N
XLogP2.42
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.14
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[5-(3-chloro-3-oxopropyl)-1-methylpyrrol-2-yl]propanoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-chloro-3-oxopropyl)-1-methylpyrrol-2-yl]propanoyl chloride?
The IUPAC name of 3-[5-(3-chloro-3-oxopropyl)-1-methylpyrrol-2-yl]propanoyl chloride (CID 101056128) is 3-[5-(3-chloro-3-oxopropyl)-1-methylpyrrol-2-yl]propanoyl chloride.
What is the SMILES notation for 3-[5-(3-chloro-3-oxopropyl)-1-methylpyrrol-2-yl]propanoyl chloride?
The canonical SMILES for 3-[5-(3-chloro-3-oxopropyl)-1-methylpyrrol-2-yl]propanoyl chloride is Cn1c(CCC(=O)Cl)ccc1CCC(=O)Cl.
What is the InChIKey of 3-[5-(3-chloro-3-oxopropyl)-1-methylpyrrol-2-yl]propanoyl chloride?
The InChIKey is OVKGBBNPQQHLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO2/c1-14-8(4-6-10(12)15)2-3-9(14)5-7-11(13)16/h2-3H,4-7H2,1H3.
What are the key properties of 3-[5-(3-chloro-3-oxopropyl)-1-methylpyrrol-2-yl]propanoyl chloride?
3-[5-(3-chloro-3-oxopropyl)-1-methylpyrrol-2-yl]propanoyl chloride has a molecular weight of 262.14 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chloro-3-oxopropyl)-1-methylpyrrol-2-yl]propanoyl chloride is sourced from PubChem (CID 101056128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).