3,4,4-trimethyl-1-(1H-pyrrol-3-yl)pentan-1-one

C12H19NO — CID 63834120

IUPAC3,4,4-trimethyl-1-(1H-pyrrol-3-yl)pentan-1-one
SMILESCC(CC(=O)c1cc[nH]c1)C(C)(C)C
InChIInChI=1S/C12H19NO/c1-9(12(2,3)4)7-11(14)10-5-6-13-8-10/h5-6,8-9,13H,7H2,1-4H3
InChIKeyMTBDTUUVELKYTK-UHFFFAOYSA-N
MW193.29 g/mol
LogP3.27
Rot. Bonds3

About 3,4,4-trimethyl-1-(1H-pyrrol-3-yl)pentan-1-one

3,4,4-trimethyl-1-(1H-pyrrol-3-yl)pentan-1-one (PubChem CID 63834120) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 3,4,4-trimethyl-1-(1H-pyrrol-3-yl)pentan-1-one.

Molecular Properties

Compound Name3,4,4-trimethyl-1-(1H-pyrrol-3-yl)pentan-1-one
PubChem CID63834120
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name3,4,4-trimethyl-1-(1H-pyrrol-3-yl)pentan-1-one
SMILESCC(CC(=O)c1cc[nH]c1)C(C)(C)C
InChIInChI=1S/C12H19NO/c1-9(12(2,3)4)7-11(14)10-5-6-13-8-10/h5-6,8-9,13H,7H2,1-4H3
InChIKeyMTBDTUUVELKYTK-UHFFFAOYSA-N
XLogP3.27
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4,4-trimethyl-1-(1H-pyrrol-3-yl)pentan-1-one?
The IUPAC name of 3,4,4-trimethyl-1-(1H-pyrrol-3-yl)pentan-1-one (CID 63834120) is 3,4,4-trimethyl-1-(1H-pyrrol-3-yl)pentan-1-one.
What is the SMILES notation for 3,4,4-trimethyl-1-(1H-pyrrol-3-yl)pentan-1-one?
The canonical SMILES for 3,4,4-trimethyl-1-(1H-pyrrol-3-yl)pentan-1-one is CC(CC(=O)c1cc[nH]c1)C(C)(C)C.
What is the InChIKey of 3,4,4-trimethyl-1-(1H-pyrrol-3-yl)pentan-1-one?
The InChIKey is MTBDTUUVELKYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-9(12(2,3)4)7-11(14)10-5-6-13-8-10/h5-6,8-9,13H,7H2,1-4H3.
What are the key properties of 3,4,4-trimethyl-1-(1H-pyrrol-3-yl)pentan-1-one?
3,4,4-trimethyl-1-(1H-pyrrol-3-yl)pentan-1-one has a molecular weight of 193.29 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethyl-1-(1H-pyrrol-3-yl)pentan-1-one is sourced from PubChem (CID 63834120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).