2,2-dichloro-1-(1-methylpyrrol-2-yl)ethanone

C7H7Cl2NO — CID 13217321

IUPAC2,2-dichloro-1-(1-methylpyrrol-2-yl)ethanone
SMILESCn1cccc1C(=O)C(Cl)Cl
InChIInChI=1S/C7H7Cl2NO/c1-10-4-2-3-5(10)6(11)7(8)9/h2-4,7H,1H3
InChIKeyVLLDTNHDBABYFK-UHFFFAOYSA-N
MW192.05 g/mol
LogP2.01
Rot. Bonds2

About 2,2-dichloro-1-(1-methylpyrrol-2-yl)ethanone

2,2-dichloro-1-(1-methylpyrrol-2-yl)ethanone (PubChem CID 13217321) has the molecular formula C7H7Cl2NO and a molecular weight of 192.05 g/mol. Its IUPAC name is 2,2-dichloro-1-(1-methylpyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2,2-dichloro-1-(1-methylpyrrol-2-yl)ethanone
PubChem CID13217321
Molecular FormulaC7H7Cl2NO
Molecular Weight192.05 g/mol
Exact Mass190.99
IUPAC Name2,2-dichloro-1-(1-methylpyrrol-2-yl)ethanone
SMILESCn1cccc1C(=O)C(Cl)Cl
InChIInChI=1S/C7H7Cl2NO/c1-10-4-2-3-5(10)6(11)7(8)9/h2-4,7H,1H3
InChIKeyVLLDTNHDBABYFK-UHFFFAOYSA-N
XLogP2.01
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.05
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2-dichloro-1-(1-methylpyrrol-2-yl)ethanone 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 2,2-dichloro-1-(1-methylpyrrol-2-yl)ethanone?
The IUPAC name of 2,2-dichloro-1-(1-methylpyrrol-2-yl)ethanone (CID 13217321) is 2,2-dichloro-1-(1-methylpyrrol-2-yl)ethanone.
What is the SMILES notation for 2,2-dichloro-1-(1-methylpyrrol-2-yl)ethanone?
The canonical SMILES for 2,2-dichloro-1-(1-methylpyrrol-2-yl)ethanone is Cn1cccc1C(=O)C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-1-(1-methylpyrrol-2-yl)ethanone?
The InChIKey is VLLDTNHDBABYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl2NO/c1-10-4-2-3-5(10)6(11)7(8)9/h2-4,7H,1H3.
What are the key properties of 2,2-dichloro-1-(1-methylpyrrol-2-yl)ethanone?
2,2-dichloro-1-(1-methylpyrrol-2-yl)ethanone has a molecular weight of 192.05 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-(1-methylpyrrol-2-yl)ethanone is sourced from PubChem (CID 13217321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).