1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-2-yl]ethanone

C14H14ClNO — CID 106865793

IUPAC1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-2-yl]ethanone
SMILESCC(=O)c1cccn1Cc1ccc(C)cc1Cl
InChIInChI=1S/C14H14ClNO/c1-10-5-6-12(13(15)8-10)9-16-7-3-4-14(16)11(2)17/h3-8H,9H2,1-2H3
InChIKeyXFCJXQBZQYCRFR-UHFFFAOYSA-N
MW247.72 g/mol
LogP3.70
Rot. Bonds3

About 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-2-yl]ethanone

1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-2-yl]ethanone (PubChem CID 106865793) has the molecular formula C14H14ClNO and a molecular weight of 247.72 g/mol. Its IUPAC name is 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-2-yl]ethanone
PubChem CID106865793
Molecular FormulaC14H14ClNO
Molecular Weight247.72 g/mol
Exact Mass247.08
IUPAC Name1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-2-yl]ethanone
SMILESCC(=O)c1cccn1Cc1ccc(C)cc1Cl
InChIInChI=1S/C14H14ClNO/c1-10-5-6-12(13(15)8-10)9-16-7-3-4-14(16)11(2)17/h3-8H,9H2,1-2H3
InChIKeyXFCJXQBZQYCRFR-UHFFFAOYSA-N
XLogP3.70
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 ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-2-yl]ethanone?
The IUPAC name of 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-2-yl]ethanone (CID 106865793) is 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-2-yl]ethanone is CC(=O)c1cccn1Cc1ccc(C)cc1Cl.
What is the InChIKey of 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-2-yl]ethanone?
The InChIKey is XFCJXQBZQYCRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO/c1-10-5-6-12(13(15)8-10)9-16-7-3-4-14(16)11(2)17/h3-8H,9H2,1-2H3.
What are the key properties of 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-2-yl]ethanone?
1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-2-yl]ethanone has a molecular weight of 247.72 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-2-yl]ethanone is sourced from PubChem (CID 106865793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).