1-(3,4,5-trimethyl-1H-pyrrol-2-yl)butan-1-one

C11H17NO — CID 63926854

IUPAC1-(3,4,5-trimethyl-1H-pyrrol-2-yl)butan-1-one
SMILESCCCC(=O)c1[nH]c(C)c(C)c1C
InChIInChI=1S/C11H17NO/c1-5-6-10(13)11-8(3)7(2)9(4)12-11/h12H,5-6H2,1-4H3
InChIKeyFAJFKXMUTOVMQO-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.92
Rot. Bonds3

About 1-(3,4,5-trimethyl-1H-pyrrol-2-yl)butan-1-one

1-(3,4,5-trimethyl-1H-pyrrol-2-yl)butan-1-one (PubChem CID 63926854) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 1-(3,4,5-trimethyl-1H-pyrrol-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(3,4,5-trimethyl-1H-pyrrol-2-yl)butan-1-one
PubChem CID63926854
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name1-(3,4,5-trimethyl-1H-pyrrol-2-yl)butan-1-one
SMILESCCCC(=O)c1[nH]c(C)c(C)c1C
InChIInChI=1S/C11H17NO/c1-5-6-10(13)11-8(3)7(2)9(4)12-11/h12H,5-6H2,1-4H3
InChIKeyFAJFKXMUTOVMQO-UHFFFAOYSA-N
XLogP2.92
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-(3,4,5-trimethyl-1H-pyrrol-2-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5-trimethyl-1H-pyrrol-2-yl)butan-1-one?
The IUPAC name of 1-(3,4,5-trimethyl-1H-pyrrol-2-yl)butan-1-one (CID 63926854) is 1-(3,4,5-trimethyl-1H-pyrrol-2-yl)butan-1-one.
What is the SMILES notation for 1-(3,4,5-trimethyl-1H-pyrrol-2-yl)butan-1-one?
The canonical SMILES for 1-(3,4,5-trimethyl-1H-pyrrol-2-yl)butan-1-one is CCCC(=O)c1[nH]c(C)c(C)c1C.
What is the InChIKey of 1-(3,4,5-trimethyl-1H-pyrrol-2-yl)butan-1-one?
The InChIKey is FAJFKXMUTOVMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-5-6-10(13)11-8(3)7(2)9(4)12-11/h12H,5-6H2,1-4H3.
What are the key properties of 1-(3,4,5-trimethyl-1H-pyrrol-2-yl)butan-1-one?
1-(3,4,5-trimethyl-1H-pyrrol-2-yl)butan-1-one has a molecular weight of 179.26 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5-trimethyl-1H-pyrrol-2-yl)butan-1-one is sourced from PubChem (CID 63926854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).