4-(5-methyl-3,4-dihydro-2H-pyrrol-4-yl)butan-2-one

C9H15NO — CID 14081806

IUPAC4-(5-methyl-3,4-dihydro-2H-pyrrol-4-yl)butan-2-one
SMILESCC(=O)CCC1CCN=C1C
InChIInChI=1S/C9H15NO/c1-7(11)3-4-9-5-6-10-8(9)2/h9H,3-6H2,1-2H3
InChIKeySFSDHXAHELNSMC-UHFFFAOYSA-N
MW153.22 g/mol
LogP1.84
Rot. Bonds3

About 4-(5-methyl-3,4-dihydro-2H-pyrrol-4-yl)butan-2-one

4-(5-methyl-3,4-dihydro-2H-pyrrol-4-yl)butan-2-one (PubChem CID 14081806) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 4-(5-methyl-3,4-dihydro-2H-pyrrol-4-yl)butan-2-one.

Molecular Properties

Compound Name4-(5-methyl-3,4-dihydro-2H-pyrrol-4-yl)butan-2-one
PubChem CID14081806
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name4-(5-methyl-3,4-dihydro-2H-pyrrol-4-yl)butan-2-one
SMILESCC(=O)CCC1CCN=C1C
InChIInChI=1S/C9H15NO/c1-7(11)3-4-9-5-6-10-8(9)2/h9H,3-6H2,1-2H3
InChIKeySFSDHXAHELNSMC-UHFFFAOYSA-N
XLogP1.84
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-3,4-dihydro-2H-pyrrol-4-yl)butan-2-one?
The IUPAC name of 4-(5-methyl-3,4-dihydro-2H-pyrrol-4-yl)butan-2-one (CID 14081806) is 4-(5-methyl-3,4-dihydro-2H-pyrrol-4-yl)butan-2-one.
What is the SMILES notation for 4-(5-methyl-3,4-dihydro-2H-pyrrol-4-yl)butan-2-one?
The canonical SMILES for 4-(5-methyl-3,4-dihydro-2H-pyrrol-4-yl)butan-2-one is CC(=O)CCC1CCN=C1C.
What is the InChIKey of 4-(5-methyl-3,4-dihydro-2H-pyrrol-4-yl)butan-2-one?
The InChIKey is SFSDHXAHELNSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-7(11)3-4-9-5-6-10-8(9)2/h9H,3-6H2,1-2H3.
What are the key properties of 4-(5-methyl-3,4-dihydro-2H-pyrrol-4-yl)butan-2-one?
4-(5-methyl-3,4-dihydro-2H-pyrrol-4-yl)butan-2-one has a molecular weight of 153.22 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-3,4-dihydro-2H-pyrrol-4-yl)butan-2-one is sourced from PubChem (CID 14081806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).