1-[4-[(2-chlorophenyl)methyl]-2-methyl-1H-pyrrol-3-yl]ethanone

C14H14ClNO — CID 2526759

IUPAC1-[4-[(2-chlorophenyl)methyl]-2-methyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(Cc2ccccc2Cl)c[nH]c1C
InChIInChI=1S/C14H14ClNO/c1-9-14(10(2)17)12(8-16-9)7-11-5-3-4-6-13(11)15/h3-6,8,16H,7H2,1-2H3
InChIKeyKGTWFPWIBRCBCI-UHFFFAOYSA-N
MW247.72 g/mol
LogP3.77
Rot. Bonds3

About 1-[4-[(2-chlorophenyl)methyl]-2-methyl-1H-pyrrol-3-yl]ethanone

1-[4-[(2-chlorophenyl)methyl]-2-methyl-1H-pyrrol-3-yl]ethanone (PubChem CID 2526759) has the molecular formula C14H14ClNO and a molecular weight of 247.72 g/mol. Its IUPAC name is 1-[4-[(2-chlorophenyl)methyl]-2-methyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2-chlorophenyl)methyl]-2-methyl-1H-pyrrol-3-yl]ethanone
PubChem CID2526759
Molecular FormulaC14H14ClNO
Molecular Weight247.72 g/mol
Exact Mass247.08
IUPAC Name1-[4-[(2-chlorophenyl)methyl]-2-methyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(Cc2ccccc2Cl)c[nH]c1C
InChIInChI=1S/C14H14ClNO/c1-9-14(10(2)17)12(8-16-9)7-11-5-3-4-6-13(11)15/h3-6,8,16H,7H2,1-2H3
InChIKeyKGTWFPWIBRCBCI-UHFFFAOYSA-N
XLogP3.77
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chlorophenyl)methyl]-2-methyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-[(2-chlorophenyl)methyl]-2-methyl-1H-pyrrol-3-yl]ethanone (CID 2526759) is 1-[4-[(2-chlorophenyl)methyl]-2-methyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[4-[(2-chlorophenyl)methyl]-2-methyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-[(2-chlorophenyl)methyl]-2-methyl-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(Cc2ccccc2Cl)c[nH]c1C.
What is the InChIKey of 1-[4-[(2-chlorophenyl)methyl]-2-methyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is KGTWFPWIBRCBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO/c1-9-14(10(2)17)12(8-16-9)7-11-5-3-4-6-13(11)15/h3-6,8,16H,7H2,1-2H3.
What are the key properties of 1-[4-[(2-chlorophenyl)methyl]-2-methyl-1H-pyrrol-3-yl]ethanone?
1-[4-[(2-chlorophenyl)methyl]-2-methyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 247.72 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chlorophenyl)methyl]-2-methyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 2526759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).