1-(1-methylpyrrol-2-yl)-2-phenylethanone

C13H13NO — CID 10198100

IUPAC1-(1-methylpyrrol-2-yl)-2-phenylethanone
SMILESCn1cccc1C(=O)Cc1ccccc1
InChIInChI=1S/C13H13NO/c1-14-9-5-8-12(14)13(15)10-11-6-3-2-4-7-11/h2-9H,10H2,1H3
InChIKeyHTLYIIQKAMYGOR-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.45
Rot. Bonds3

About 1-(1-methylpyrrol-2-yl)-2-phenylethanone

1-(1-methylpyrrol-2-yl)-2-phenylethanone (PubChem CID 10198100) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 1-(1-methylpyrrol-2-yl)-2-phenylethanone.

Molecular Properties

Compound Name1-(1-methylpyrrol-2-yl)-2-phenylethanone
PubChem CID10198100
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name1-(1-methylpyrrol-2-yl)-2-phenylethanone
SMILESCn1cccc1C(=O)Cc1ccccc1
InChIInChI=1S/C13H13NO/c1-14-9-5-8-12(14)13(15)10-11-6-3-2-4-7-11/h2-9H,10H2,1H3
InChIKeyHTLYIIQKAMYGOR-UHFFFAOYSA-N
XLogP2.45
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrrol-2-yl)-2-phenylethanone?
The IUPAC name of 1-(1-methylpyrrol-2-yl)-2-phenylethanone (CID 10198100) is 1-(1-methylpyrrol-2-yl)-2-phenylethanone.
What is the SMILES notation for 1-(1-methylpyrrol-2-yl)-2-phenylethanone?
The canonical SMILES for 1-(1-methylpyrrol-2-yl)-2-phenylethanone is Cn1cccc1C(=O)Cc1ccccc1.
What is the InChIKey of 1-(1-methylpyrrol-2-yl)-2-phenylethanone?
The InChIKey is HTLYIIQKAMYGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-14-9-5-8-12(14)13(15)10-11-6-3-2-4-7-11/h2-9H,10H2,1H3.
What are the key properties of 1-(1-methylpyrrol-2-yl)-2-phenylethanone?
1-(1-methylpyrrol-2-yl)-2-phenylethanone has a molecular weight of 199.25 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrrol-2-yl)-2-phenylethanone is sourced from PubChem (CID 10198100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).