1-benzyl-4,5-dichloropyrrole-2-carbonyl chloride

C12H8Cl3NO — CID 121014546

IUPAC1-benzyl-4,5-dichloropyrrole-2-carbonyl chloride
SMILESO=C(Cl)c1cc(Cl)c(Cl)n1Cc1ccccc1
InChIInChI=1S/C12H8Cl3NO/c13-9-6-10(12(15)17)16(11(9)14)7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyZTKOZJHKGIZRNX-UHFFFAOYSA-N
MW288.56 g/mol
LogP4.22
Rot. Bonds3

About 1-benzyl-4,5-dichloropyrrole-2-carbonyl chloride

1-benzyl-4,5-dichloropyrrole-2-carbonyl chloride (PubChem CID 121014546) has the molecular formula C12H8Cl3NO and a molecular weight of 288.56 g/mol. Its IUPAC name is 1-benzyl-4,5-dichloropyrrole-2-carbonyl chloride.

Molecular Properties

Compound Name1-benzyl-4,5-dichloropyrrole-2-carbonyl chloride
PubChem CID121014546
Molecular FormulaC12H8Cl3NO
Molecular Weight288.56 g/mol
Exact Mass286.97
IUPAC Name1-benzyl-4,5-dichloropyrrole-2-carbonyl chloride
SMILESO=C(Cl)c1cc(Cl)c(Cl)n1Cc1ccccc1
InChIInChI=1S/C12H8Cl3NO/c13-9-6-10(12(15)17)16(11(9)14)7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyZTKOZJHKGIZRNX-UHFFFAOYSA-N
XLogP4.22
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.56
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-(7-benzyl-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl)ethanone
CID 146171822
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CID 633879
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4,5-dichloropyrrole-2-carbonyl chloride?
The IUPAC name of 1-benzyl-4,5-dichloropyrrole-2-carbonyl chloride (CID 121014546) is 1-benzyl-4,5-dichloropyrrole-2-carbonyl chloride.
What is the SMILES notation for 1-benzyl-4,5-dichloropyrrole-2-carbonyl chloride?
The canonical SMILES for 1-benzyl-4,5-dichloropyrrole-2-carbonyl chloride is O=C(Cl)c1cc(Cl)c(Cl)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4,5-dichloropyrrole-2-carbonyl chloride?
The InChIKey is ZTKOZJHKGIZRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl3NO/c13-9-6-10(12(15)17)16(11(9)14)7-8-4-2-1-3-5-8/h1-6H,7H2.
What are the key properties of 1-benzyl-4,5-dichloropyrrole-2-carbonyl chloride?
1-benzyl-4,5-dichloropyrrole-2-carbonyl chloride has a molecular weight of 288.56 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4,5-dichloropyrrole-2-carbonyl chloride is sourced from PubChem (CID 121014546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).