1-(2,5-dimethyl-1H-pyrrol-3-yl)-3-methylbutan-1-one

C11H17NO — CID 82490657

IUPAC1-(2,5-dimethyl-1H-pyrrol-3-yl)-3-methylbutan-1-one
SMILESCc1cc(C(=O)CC(C)C)c(C)[nH]1
InChIInChI=1S/C11H17NO/c1-7(2)5-11(13)10-6-8(3)12-9(10)4/h6-7,12H,5H2,1-4H3
InChIKeyZBAHWRAYETVNGQ-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.86
Rot. Bonds3

About 1-(2,5-dimethyl-1H-pyrrol-3-yl)-3-methylbutan-1-one

1-(2,5-dimethyl-1H-pyrrol-3-yl)-3-methylbutan-1-one (PubChem CID 82490657) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-3-methylbutan-1-one
PubChem CID82490657
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-3-methylbutan-1-one
SMILESCc1cc(C(=O)CC(C)C)c(C)[nH]1
InChIInChI=1S/C11H17NO/c1-7(2)5-11(13)10-6-8(3)12-9(10)4/h6-7,12H,5H2,1-4H3
InChIKeyZBAHWRAYETVNGQ-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-3-methylbutan-1-one?
The IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-3-methylbutan-1-one (CID 82490657) is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-3-methylbutan-1-one?
The canonical SMILES for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-3-methylbutan-1-one is Cc1cc(C(=O)CC(C)C)c(C)[nH]1.
What is the InChIKey of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-3-methylbutan-1-one?
The InChIKey is ZBAHWRAYETVNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-7(2)5-11(13)10-6-8(3)12-9(10)4/h6-7,12H,5H2,1-4H3.
What are the key properties of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-3-methylbutan-1-one?
1-(2,5-dimethyl-1H-pyrrol-3-yl)-3-methylbutan-1-one has a molecular weight of 179.26 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-3-methylbutan-1-one is sourced from PubChem (CID 82490657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).