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

C10H11Cl2NO — CID 79172884

IUPAC1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]propan-1-one
SMILESCCC(=O)c1ccn(CC(Cl)=CCl)c1
InChIInChI=1S/C10H11Cl2NO/c1-2-10(14)8-3-4-13(6-8)7-9(12)5-11/h3-6H,2,7H2,1H3
InChIKeyJNKVUBPAPSYOFQ-UHFFFAOYSA-N
MW232.11 g/mol
LogP3.40
Rot. Bonds4

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

1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]propan-1-one (PubChem CID 79172884) has the molecular formula C10H11Cl2NO and a molecular weight of 232.11 g/mol. Its IUPAC name is 1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]propan-1-one
PubChem CID79172884
Molecular FormulaC10H11Cl2NO
Molecular Weight232.11 g/mol
Exact Mass231.02
IUPAC Name1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]propan-1-one
SMILESCCC(=O)c1ccn(CC(Cl)=CCl)c1
InChIInChI=1S/C10H11Cl2NO/c1-2-10(14)8-3-4-13(6-8)7-9(12)5-11/h3-6H,2,7H2,1H3
InChIKeyJNKVUBPAPSYOFQ-UHFFFAOYSA-N
XLogP3.40
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.11
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]propan-1-one?
The IUPAC name of 1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]propan-1-one (CID 79172884) is 1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]propan-1-one?
The canonical SMILES for 1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]propan-1-one is CCC(=O)c1ccn(CC(Cl)=CCl)c1.
What is the InChIKey of 1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]propan-1-one?
The InChIKey is JNKVUBPAPSYOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2NO/c1-2-10(14)8-3-4-13(6-8)7-9(12)5-11/h3-6H,2,7H2,1H3.
What are the key properties of 1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]propan-1-one?
1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]propan-1-one has a molecular weight of 232.11 g/mol, XLogP of 3.40, 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]propan-1-one is sourced from PubChem (CID 79172884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).