1-pyrrol-1-ylethanone

C6H7NO — CID 521947

IUPAC1-pyrrol-1-ylethanone
SMILESCC(=O)n1cccc1
InChIInChI=1S/C6H7NO/c1-6(8)7-4-2-3-5-7/h2-5H,1H3
InChIKeyOMYOJDLCFAUIHN-UHFFFAOYSA-N
MW109.13 g/mol
LogP1.15
Rot. Bonds

About 1-pyrrol-1-ylethanone

1-pyrrol-1-ylethanone (PubChem CID 521947) has the molecular formula C6H7NO and a molecular weight of 109.13 g/mol. Its IUPAC name is 1-pyrrol-1-ylethanone.

Molecular Properties

Compound Name1-pyrrol-1-ylethanone
PubChem CID521947
Molecular FormulaC6H7NO
Molecular Weight109.13 g/mol
Exact Mass109.05
IUPAC Name1-pyrrol-1-ylethanone
SMILESCC(=O)n1cccc1
InChIInChI=1S/C6H7NO/c1-6(8)7-4-2-3-5-7/h2-5H,1H3
InChIKeyOMYOJDLCFAUIHN-UHFFFAOYSA-N
XLogP1.15
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.13
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-pyrrol-1-ylethanone?
The IUPAC name of 1-pyrrol-1-ylethanone (CID 521947) is 1-pyrrol-1-ylethanone.
What is the SMILES notation for 1-pyrrol-1-ylethanone?
The canonical SMILES for 1-pyrrol-1-ylethanone is CC(=O)n1cccc1.
What is the InChIKey of 1-pyrrol-1-ylethanone?
The InChIKey is OMYOJDLCFAUIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO/c1-6(8)7-4-2-3-5-7/h2-5H,1H3.
What are the key properties of 1-pyrrol-1-ylethanone?
1-pyrrol-1-ylethanone has a molecular weight of 109.13 g/mol, XLogP of 1.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrol-1-ylethanone is sourced from PubChem (CID 521947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).