2,4-dimethyl-1-(3-methyl-1H-pyrrol-2-yl)pentan-3-one

C12H19NO — CID 90767328

IUPAC2,4-dimethyl-1-(3-methyl-1H-pyrrol-2-yl)pentan-3-one
SMILESCc1cc[nH]c1CC(C)C(=O)C(C)C
InChIInChI=1S/C12H19NO/c1-8(2)12(14)10(4)7-11-9(3)5-6-13-11/h5-6,8,10,13H,7H2,1-4H3
InChIKeyIQALTOFJMZYDQA-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.73
Rot. Bonds4

About 2,4-dimethyl-1-(3-methyl-1H-pyrrol-2-yl)pentan-3-one

2,4-dimethyl-1-(3-methyl-1H-pyrrol-2-yl)pentan-3-one (PubChem CID 90767328) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 2,4-dimethyl-1-(3-methyl-1H-pyrrol-2-yl)pentan-3-one.

Molecular Properties

Compound Name2,4-dimethyl-1-(3-methyl-1H-pyrrol-2-yl)pentan-3-one
PubChem CID90767328
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name2,4-dimethyl-1-(3-methyl-1H-pyrrol-2-yl)pentan-3-one
SMILESCc1cc[nH]c1CC(C)C(=O)C(C)C
InChIInChI=1S/C12H19NO/c1-8(2)12(14)10(4)7-11-9(3)5-6-13-11/h5-6,8,10,13H,7H2,1-4H3
InChIKeyIQALTOFJMZYDQA-UHFFFAOYSA-N
XLogP2.73
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-(3-methyl-1H-pyrrol-2-yl)pentan-3-one?
The IUPAC name of 2,4-dimethyl-1-(3-methyl-1H-pyrrol-2-yl)pentan-3-one (CID 90767328) is 2,4-dimethyl-1-(3-methyl-1H-pyrrol-2-yl)pentan-3-one.
What is the SMILES notation for 2,4-dimethyl-1-(3-methyl-1H-pyrrol-2-yl)pentan-3-one?
The canonical SMILES for 2,4-dimethyl-1-(3-methyl-1H-pyrrol-2-yl)pentan-3-one is Cc1cc[nH]c1CC(C)C(=O)C(C)C.
What is the InChIKey of 2,4-dimethyl-1-(3-methyl-1H-pyrrol-2-yl)pentan-3-one?
The InChIKey is IQALTOFJMZYDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-8(2)12(14)10(4)7-11-9(3)5-6-13-11/h5-6,8,10,13H,7H2,1-4H3.
What are the key properties of 2,4-dimethyl-1-(3-methyl-1H-pyrrol-2-yl)pentan-3-one?
2,4-dimethyl-1-(3-methyl-1H-pyrrol-2-yl)pentan-3-one has a molecular weight of 193.29 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-(3-methyl-1H-pyrrol-2-yl)pentan-3-one is sourced from PubChem (CID 90767328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).