2-chloro-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone

C14H14ClNO — CID 722357

IUPAC2-chloro-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1-c1ccccc1
InChIInChI=1S/C14H14ClNO/c1-10-8-13(14(17)9-15)11(2)16(10)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyQSYYGYUKZQOGRQ-UHFFFAOYSA-N
MW247.72 g/mol
LogP3.52
Rot. Bonds3

About 2-chloro-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone

2-chloro-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone (PubChem CID 722357) has the molecular formula C14H14ClNO and a molecular weight of 247.72 g/mol. Its IUPAC name is 2-chloro-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
PubChem CID722357
Molecular FormulaC14H14ClNO
Molecular Weight247.72 g/mol
Exact Mass247.08
IUPAC Name2-chloro-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1-c1ccccc1
InChIInChI=1S/C14H14ClNO/c1-10-8-13(14(17)9-15)11(2)16(10)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyQSYYGYUKZQOGRQ-UHFFFAOYSA-N
XLogP3.52
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The IUPAC name of 2-chloro-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone (CID 722357) is 2-chloro-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-chloro-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CCl)c(C)n1-c1ccccc1.
What is the InChIKey of 2-chloro-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The InChIKey is QSYYGYUKZQOGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO/c1-10-8-13(14(17)9-15)11(2)16(10)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3.
What are the key properties of 2-chloro-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
2-chloro-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone has a molecular weight of 247.72 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone is sourced from PubChem (CID 722357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).