2-(4-chloro-3-methylphenoxy)-1-(1H-pyrrol-2-yl)ethanone

C13H12ClNO2 — CID 5124662

IUPAC2-(4-chloro-3-methylphenoxy)-1-(1H-pyrrol-2-yl)ethanone
SMILESCc1cc(OCC(=O)c2ccc[nH]2)ccc1Cl
InChIInChI=1S/C13H12ClNO2/c1-9-7-10(4-5-11(9)14)17-8-13(16)12-3-2-6-15-12/h2-7,15H,8H2,1H3
InChIKeyKBRMUNWQKURHPH-UHFFFAOYSA-N
MW249.70 g/mol
LogP3.24
Rot. Bonds4

About 2-(4-chloro-3-methylphenoxy)-1-(1H-pyrrol-2-yl)ethanone

2-(4-chloro-3-methylphenoxy)-1-(1H-pyrrol-2-yl)ethanone (PubChem CID 5124662) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-1-(1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-1-(1H-pyrrol-2-yl)ethanone
PubChem CID5124662
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name2-(4-chloro-3-methylphenoxy)-1-(1H-pyrrol-2-yl)ethanone
SMILESCc1cc(OCC(=O)c2ccc[nH]2)ccc1Cl
InChIInChI=1S/C13H12ClNO2/c1-9-7-10(4-5-11(9)14)17-8-13(16)12-3-2-6-15-12/h2-7,15H,8H2,1H3
InChIKeyKBRMUNWQKURHPH-UHFFFAOYSA-N
XLogP3.24
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chloro-3-methylphenoxy)-1-phenylethanone
CID 54035942
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
2-(4-chloro-3-methylphenoxy)-1-(2,5-dimethylphenyl)ethanone
CID 60625035
(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 700512
3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]benzonitrile
CID 9112805
2-(3-nitrophenoxy)-1-(1H-pyrrol-2-yl)ethanone
CID 27015921
(3,4-dimethylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 19167643
2-[2-(4-chloro-3-methylphenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9159872
2-(4-chloro-3-methylphenoxy)-N-[8-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]octyl]acetamide
CID 17233325
1-chloro-4-[4-(4-chloro-3-methylphenoxy)but-2-enoxy]-2-methylbenzene
CID 3397879
2-(4-chloro-3-methylphenoxy)-N-(furan-2-ylmethyl)acetamide
CID 692240
2-(4-chloro-3-methylphenoxy)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 9289604

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-(1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-(1H-pyrrol-2-yl)ethanone (CID 5124662) is 2-(4-chloro-3-methylphenoxy)-1-(1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-1-(1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-1-(1H-pyrrol-2-yl)ethanone is Cc1cc(OCC(=O)c2ccc[nH]2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-1-(1H-pyrrol-2-yl)ethanone?
The InChIKey is KBRMUNWQKURHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2/c1-9-7-10(4-5-11(9)14)17-8-13(16)12-3-2-6-15-12/h2-7,15H,8H2,1H3.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-1-(1H-pyrrol-2-yl)ethanone?
2-(4-chloro-3-methylphenoxy)-1-(1H-pyrrol-2-yl)ethanone has a molecular weight of 249.70 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-1-(1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 5124662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).