1-[4-(2,2-dimethylpropyl)-5-methyl-2H-pyrrol-3-yl]-2,2-dimethylpropan-1-one

C15H25NO — CID 159327364

IUPAC1-[4-(2,2-dimethylpropyl)-5-methyl-2H-pyrrol-3-yl]-2,2-dimethylpropan-1-one
SMILESCC1=NCC(C(=O)C(C)(C)C)=C1CC(C)(C)C
InChIInChI=1S/C15H25NO/c1-10-11(8-14(2,3)4)12(9-16-10)13(17)15(5,6)7/h8-9H2,1-7H3
InChIKeyGEMHNECVTOFOKK-UHFFFAOYSA-N
MW235.37 g/mol
LogP3.81
Rot. Bonds2

About 1-[4-(2,2-dimethylpropyl)-5-methyl-2H-pyrrol-3-yl]-2,2-dimethylpropan-1-one

1-[4-(2,2-dimethylpropyl)-5-methyl-2H-pyrrol-3-yl]-2,2-dimethylpropan-1-one (PubChem CID 159327364) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is 1-[4-(2,2-dimethylpropyl)-5-methyl-2H-pyrrol-3-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2,2-dimethylpropyl)-5-methyl-2H-pyrrol-3-yl]-2,2-dimethylpropan-1-one
PubChem CID159327364
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name1-[4-(2,2-dimethylpropyl)-5-methyl-2H-pyrrol-3-yl]-2,2-dimethylpropan-1-one
SMILESCC1=NCC(C(=O)C(C)(C)C)=C1CC(C)(C)C
InChIInChI=1S/C15H25NO/c1-10-11(8-14(2,3)4)12(9-16-10)13(17)15(5,6)7/h8-9H2,1-7H3
InChIKeyGEMHNECVTOFOKK-UHFFFAOYSA-N
XLogP3.81
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-dimethylpropyl)-5-methyl-2H-pyrrol-3-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(2,2-dimethylpropyl)-5-methyl-2H-pyrrol-3-yl]-2,2-dimethylpropan-1-one (CID 159327364) is 1-[4-(2,2-dimethylpropyl)-5-methyl-2H-pyrrol-3-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(2,2-dimethylpropyl)-5-methyl-2H-pyrrol-3-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(2,2-dimethylpropyl)-5-methyl-2H-pyrrol-3-yl]-2,2-dimethylpropan-1-one is CC1=NCC(C(=O)C(C)(C)C)=C1CC(C)(C)C.
What is the InChIKey of 1-[4-(2,2-dimethylpropyl)-5-methyl-2H-pyrrol-3-yl]-2,2-dimethylpropan-1-one?
The InChIKey is GEMHNECVTOFOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO/c1-10-11(8-14(2,3)4)12(9-16-10)13(17)15(5,6)7/h8-9H2,1-7H3.
What are the key properties of 1-[4-(2,2-dimethylpropyl)-5-methyl-2H-pyrrol-3-yl]-2,2-dimethylpropan-1-one?
1-[4-(2,2-dimethylpropyl)-5-methyl-2H-pyrrol-3-yl]-2,2-dimethylpropan-1-one has a molecular weight of 235.37 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-dimethylpropyl)-5-methyl-2H-pyrrol-3-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 159327364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).