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

C6H7NO — CID 2737793

IUPAC1-(1H-pyrrol-3-yl)ethanone
SMILESCC(=O)c1cc[nH]c1
InChIInChI=1S/C6H7NO/c1-5(8)6-2-3-7-4-6/h2-4,7H,1H3
InChIKeyKHHSXHXUQVNBGA-UHFFFAOYSA-N
MW109.13 g/mol
LogP1.22
Rot. Bonds1

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

1-(1H-pyrrol-3-yl)ethanone (PubChem CID 2737793) has the molecular formula C6H7NO and a molecular weight of 109.13 g/mol. Its IUPAC name is 1-(1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-(1H-pyrrol-3-yl)ethanone
PubChem CID2737793
Molecular FormulaC6H7NO
Molecular Weight109.13 g/mol
Exact Mass109.05
IUPAC Name1-(1H-pyrrol-3-yl)ethanone
SMILESCC(=O)c1cc[nH]c1
InChIInChI=1S/C6H7NO/c1-5(8)6-2-3-7-4-6/h2-4,7H,1H3
InChIKeyKHHSXHXUQVNBGA-UHFFFAOYSA-N
XLogP1.22
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.13
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrrol-3-yl)ethanone?
The IUPAC name of 1-(1H-pyrrol-3-yl)ethanone (CID 2737793) is 1-(1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 1-(1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 1-(1H-pyrrol-3-yl)ethanone is CC(=O)c1cc[nH]c1.
What is the InChIKey of 1-(1H-pyrrol-3-yl)ethanone?
The InChIKey is KHHSXHXUQVNBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO/c1-5(8)6-2-3-7-4-6/h2-4,7H,1H3.
What are the key properties of 1-(1H-pyrrol-3-yl)ethanone?
1-(1H-pyrrol-3-yl)ethanone has a molecular weight of 109.13 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 2737793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).