1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-chloroethanone

C15H16ClNO — CID 2443203

IUPAC1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-chloroethanone
SMILESCc1cc(C(=O)CCl)c(C)n1Cc1ccccc1
InChIInChI=1S/C15H16ClNO/c1-11-8-14(15(18)9-16)12(2)17(11)10-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3
InChIKeyOXABFSIGNVGMCD-UHFFFAOYSA-N
MW261.75 g/mol
LogP3.57
Rot. Bonds4

About 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-chloroethanone

1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-chloroethanone (PubChem CID 2443203) has the molecular formula C15H16ClNO and a molecular weight of 261.75 g/mol. Its IUPAC name is 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-chloroethanone.

Molecular Properties

Compound Name1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-chloroethanone
PubChem CID2443203
Molecular FormulaC15H16ClNO
Molecular Weight261.75 g/mol
Exact Mass261.09
IUPAC Name1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-chloroethanone
SMILESCc1cc(C(=O)CCl)c(C)n1Cc1ccccc1
InChIInChI=1S/C15H16ClNO/c1-11-8-14(15(18)9-16)12(2)17(11)10-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3
InChIKeyOXABFSIGNVGMCD-UHFFFAOYSA-N
XLogP3.57
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-chloroethanone?
The IUPAC name of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-chloroethanone (CID 2443203) is 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-chloroethanone.
What is the SMILES notation for 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-chloroethanone?
The canonical SMILES for 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-chloroethanone is Cc1cc(C(=O)CCl)c(C)n1Cc1ccccc1.
What is the InChIKey of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-chloroethanone?
The InChIKey is OXABFSIGNVGMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO/c1-11-8-14(15(18)9-16)12(2)17(11)10-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3.
What are the key properties of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-chloroethanone?
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-chloroethanone has a molecular weight of 261.75 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-chloroethanone is sourced from PubChem (CID 2443203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).