1-(1-methylpyrrol-3-yl)butan-1-one

C9H13NO — CID 12519698

IUPAC1-(1-methylpyrrol-3-yl)butan-1-one
SMILESCCCC(=O)c1ccn(C)c1
InChIInChI=1S/C9H13NO/c1-3-4-9(11)8-5-6-10(2)7-8/h5-7H,3-4H2,1-2H3
InChIKeyVJOGVJJOCAABPA-UHFFFAOYSA-N
MW151.21 g/mol
LogP2.01
Rot. Bonds3

About 1-(1-methylpyrrol-3-yl)butan-1-one

1-(1-methylpyrrol-3-yl)butan-1-one (PubChem CID 12519698) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 1-(1-methylpyrrol-3-yl)butan-1-one.

Molecular Properties

Compound Name1-(1-methylpyrrol-3-yl)butan-1-one
PubChem CID12519698
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name1-(1-methylpyrrol-3-yl)butan-1-one
SMILESCCCC(=O)c1ccn(C)c1
InChIInChI=1S/C9H13NO/c1-3-4-9(11)8-5-6-10(2)7-8/h5-7H,3-4H2,1-2H3
InChIKeyVJOGVJJOCAABPA-UHFFFAOYSA-N
XLogP2.01
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrrol-3-yl)butan-1-one?
The IUPAC name of 1-(1-methylpyrrol-3-yl)butan-1-one (CID 12519698) is 1-(1-methylpyrrol-3-yl)butan-1-one.
What is the SMILES notation for 1-(1-methylpyrrol-3-yl)butan-1-one?
The canonical SMILES for 1-(1-methylpyrrol-3-yl)butan-1-one is CCCC(=O)c1ccn(C)c1.
What is the InChIKey of 1-(1-methylpyrrol-3-yl)butan-1-one?
The InChIKey is VJOGVJJOCAABPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-3-4-9(11)8-5-6-10(2)7-8/h5-7H,3-4H2,1-2H3.
What are the key properties of 1-(1-methylpyrrol-3-yl)butan-1-one?
1-(1-methylpyrrol-3-yl)butan-1-one has a molecular weight of 151.21 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrrol-3-yl)butan-1-one is sourced from PubChem (CID 12519698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).