1-(1H-pyrrol-2-yl)propan-2-one

C7H9NO — CID 22507249

IUPAC1-(1H-pyrrol-2-yl)propan-2-one
SMILESCC(=O)Cc1ccc[nH]1
InChIInChI=1S/C7H9NO/c1-6(9)5-7-3-2-4-8-7/h2-4,8H,5H2,1H3
InChIKeyVKUSUJJRRNEAHN-UHFFFAOYSA-N
MW123.15 g/mol
LogP1.15
Rot. Bonds2

About 1-(1H-pyrrol-2-yl)propan-2-one

1-(1H-pyrrol-2-yl)propan-2-one (PubChem CID 22507249) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 1-(1H-pyrrol-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(1H-pyrrol-2-yl)propan-2-one
PubChem CID22507249
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name1-(1H-pyrrol-2-yl)propan-2-one
SMILESCC(=O)Cc1ccc[nH]1
InChIInChI=1S/C7H9NO/c1-6(9)5-7-3-2-4-8-7/h2-4,8H,5H2,1H3
InChIKeyVKUSUJJRRNEAHN-UHFFFAOYSA-N
XLogP1.15
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrrol-2-yl)propan-2-one?
The IUPAC name of 1-(1H-pyrrol-2-yl)propan-2-one (CID 22507249) is 1-(1H-pyrrol-2-yl)propan-2-one.
What is the SMILES notation for 1-(1H-pyrrol-2-yl)propan-2-one?
The canonical SMILES for 1-(1H-pyrrol-2-yl)propan-2-one is CC(=O)Cc1ccc[nH]1.
What is the InChIKey of 1-(1H-pyrrol-2-yl)propan-2-one?
The InChIKey is VKUSUJJRRNEAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c1-6(9)5-7-3-2-4-8-7/h2-4,8H,5H2,1H3.
What are the key properties of 1-(1H-pyrrol-2-yl)propan-2-one?
1-(1H-pyrrol-2-yl)propan-2-one has a molecular weight of 123.15 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrrol-2-yl)propan-2-one is sourced from PubChem (CID 22507249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).