1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]-2-methylpropan-1-one

C11H13Cl2NO — CID 79172982

IUPAC1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1ccn(CC(Cl)=CCl)c1
InChIInChI=1S/C11H13Cl2NO/c1-8(2)11(15)9-3-4-14(6-9)7-10(13)5-12/h3-6,8H,7H2,1-2H3
InChIKeyIOUCZHBIXXPOHT-UHFFFAOYSA-N
MW246.14 g/mol
LogP3.65
Rot. Bonds4

About 1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]-2-methylpropan-1-one

1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]-2-methylpropan-1-one (PubChem CID 79172982) has the molecular formula C11H13Cl2NO and a molecular weight of 246.14 g/mol. Its IUPAC name is 1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]-2-methylpropan-1-one
PubChem CID79172982
Molecular FormulaC11H13Cl2NO
Molecular Weight246.14 g/mol
Exact Mass245.04
IUPAC Name1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1ccn(CC(Cl)=CCl)c1
InChIInChI=1S/C11H13Cl2NO/c1-8(2)11(15)9-3-4-14(6-9)7-10(13)5-12/h3-6,8H,7H2,1-2H3
InChIKeyIOUCZHBIXXPOHT-UHFFFAOYSA-N
XLogP3.65
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.14
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]-2-methylpropan-1-one 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 1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]-2-methylpropan-1-one (CID 79172982) is 1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]-2-methylpropan-1-one is CC(C)C(=O)c1ccn(CC(Cl)=CCl)c1.
What is the InChIKey of 1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]-2-methylpropan-1-one?
The InChIKey is IOUCZHBIXXPOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO/c1-8(2)11(15)9-3-4-14(6-9)7-10(13)5-12/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]-2-methylpropan-1-one?
1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]-2-methylpropan-1-one has a molecular weight of 246.14 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 79172982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).