1-(4-methyl-1H-pyrrol-3-yl)ethanone

C7H9NO — CID 698832

IUPAC1-(4-methyl-1H-pyrrol-3-yl)ethanone
SMILESCC(=O)c1c[nH]cc1C
InChIInChI=1S/C7H9NO/c1-5-3-8-4-7(5)6(2)9/h3-4,8H,1-2H3
InChIKeyCBTWAEGIWMBHTC-UHFFFAOYSA-N
MW123.15 g/mol
LogP1.53
Rot. Bonds1

About 1-(4-methyl-1H-pyrrol-3-yl)ethanone

1-(4-methyl-1H-pyrrol-3-yl)ethanone (PubChem CID 698832) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 1-(4-methyl-1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-methyl-1H-pyrrol-3-yl)ethanone
PubChem CID698832
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name1-(4-methyl-1H-pyrrol-3-yl)ethanone
SMILESCC(=O)c1c[nH]cc1C
InChIInChI=1S/C7H9NO/c1-5-3-8-4-7(5)6(2)9/h3-4,8H,1-2H3
InChIKeyCBTWAEGIWMBHTC-UHFFFAOYSA-N
XLogP1.53
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1H-pyrrol-3-yl)ethanone?
The IUPAC name of 1-(4-methyl-1H-pyrrol-3-yl)ethanone (CID 698832) is 1-(4-methyl-1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 1-(4-methyl-1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 1-(4-methyl-1H-pyrrol-3-yl)ethanone is CC(=O)c1c[nH]cc1C.
What is the InChIKey of 1-(4-methyl-1H-pyrrol-3-yl)ethanone?
The InChIKey is CBTWAEGIWMBHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c1-5-3-8-4-7(5)6(2)9/h3-4,8H,1-2H3.
What are the key properties of 1-(4-methyl-1H-pyrrol-3-yl)ethanone?
1-(4-methyl-1H-pyrrol-3-yl)ethanone has a molecular weight of 123.15 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 698832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).