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

C8H11NO — CID 640307

IUPAC1-(1H-pyrrol-2-yl)butan-1-one
SMILESCCCC(=O)c1ccc[nH]1
InChIInChI=1S/C8H11NO/c1-2-4-8(10)7-5-3-6-9-7/h3,5-6,9H,2,4H2,1H3
InChIKeyMVNPFTKBEVWVTR-UHFFFAOYSA-N
MW137.18 g/mol
LogP2.00
Rot. Bonds3

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

1-(1H-pyrrol-2-yl)butan-1-one (PubChem CID 640307) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 1-(1H-pyrrol-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(1H-pyrrol-2-yl)butan-1-one
PubChem CID640307
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name1-(1H-pyrrol-2-yl)butan-1-one
SMILESCCCC(=O)c1ccc[nH]1
InChIInChI=1S/C8H11NO/c1-2-4-8(10)7-5-3-6-9-7/h3,5-6,9H,2,4H2,1H3
InChIKeyMVNPFTKBEVWVTR-UHFFFAOYSA-N
XLogP2.00
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 52.00
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)butan-1-one?
The IUPAC name of 1-(1H-pyrrol-2-yl)butan-1-one (CID 640307) is 1-(1H-pyrrol-2-yl)butan-1-one.
What is the SMILES notation for 1-(1H-pyrrol-2-yl)butan-1-one?
The canonical SMILES for 1-(1H-pyrrol-2-yl)butan-1-one is CCCC(=O)c1ccc[nH]1.
What is the InChIKey of 1-(1H-pyrrol-2-yl)butan-1-one?
The InChIKey is MVNPFTKBEVWVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-2-4-8(10)7-5-3-6-9-7/h3,5-6,9H,2,4H2,1H3.
What are the key properties of 1-(1H-pyrrol-2-yl)butan-1-one?
1-(1H-pyrrol-2-yl)butan-1-one has a molecular weight of 137.18 g/mol, XLogP of 2.00, 3 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)butan-1-one is sourced from PubChem (CID 640307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).