4,4-dimethyl-1-(3-methyl-2H-pyrrol-5-yl)pentan-2-one

C12H19NO — CID 58474510

IUPAC4,4-dimethyl-1-(3-methyl-2H-pyrrol-5-yl)pentan-2-one
SMILESCC1=CC(CC(=O)CC(C)(C)C)=NC1
InChIInChI=1S/C12H19NO/c1-9-5-10(13-8-9)6-11(14)7-12(2,3)4/h5H,6-8H2,1-4H3
InChIKeyDXQSXTZTPCFLOR-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.78
Rot. Bonds3

About 4,4-dimethyl-1-(3-methyl-2H-pyrrol-5-yl)pentan-2-one

4,4-dimethyl-1-(3-methyl-2H-pyrrol-5-yl)pentan-2-one (PubChem CID 58474510) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 4,4-dimethyl-1-(3-methyl-2H-pyrrol-5-yl)pentan-2-one.

Molecular Properties

Compound Name4,4-dimethyl-1-(3-methyl-2H-pyrrol-5-yl)pentan-2-one
PubChem CID58474510
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name4,4-dimethyl-1-(3-methyl-2H-pyrrol-5-yl)pentan-2-one
SMILESCC1=CC(CC(=O)CC(C)(C)C)=NC1
InChIInChI=1S/C12H19NO/c1-9-5-10(13-8-9)6-11(14)7-12(2,3)4/h5H,6-8H2,1-4H3
InChIKeyDXQSXTZTPCFLOR-UHFFFAOYSA-N
XLogP2.78
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-1-(2H-pyrrol-5-yl)pentan-2-one
CID 58207759
1-(3-tert-butyl-2H-pyrrol-5-yl)ethanone
CID 58367514
1-(4-Tert-butyl-2-ethyl-2,3-dihydropyridin-6-yl)ethanone
CID 90999558
(E)-4,7,7-trimethyl-6-methyliminooct-4-en-2-one
CID 126727862
1-(3-Ethyl-2,3-dihydropyridin-6-yl)-3,3-dimethylbutan-1-one
CID 143097686
1-(3,5-dimethyl-2H-pyrrol-4-yl)-2,2-dimethylpropan-1-one
CID 170135963
1-(3,5-dimethyl-2H-pyrrol-4-yl)-4,4-dimethylpentan-2-one
CID 158144187
1-(3,4-dimethyl-2H-pyrrol-5-yl)-4,4-dimethylpentan-2-one
CID 159912074
1-(3-methyl-2H-pyrrol-5-yl)butan-2-one
CID 160161871
1-(5-tert-butyl-2H-pyrrol-3-yl)propan-2-one
CID 162211040

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(3-methyl-2H-pyrrol-5-yl)pentan-2-one?
The IUPAC name of 4,4-dimethyl-1-(3-methyl-2H-pyrrol-5-yl)pentan-2-one (CID 58474510) is 4,4-dimethyl-1-(3-methyl-2H-pyrrol-5-yl)pentan-2-one.
What is the SMILES notation for 4,4-dimethyl-1-(3-methyl-2H-pyrrol-5-yl)pentan-2-one?
The canonical SMILES for 4,4-dimethyl-1-(3-methyl-2H-pyrrol-5-yl)pentan-2-one is CC1=CC(CC(=O)CC(C)(C)C)=NC1.
What is the InChIKey of 4,4-dimethyl-1-(3-methyl-2H-pyrrol-5-yl)pentan-2-one?
The InChIKey is DXQSXTZTPCFLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-9-5-10(13-8-9)6-11(14)7-12(2,3)4/h5H,6-8H2,1-4H3.
What are the key properties of 4,4-dimethyl-1-(3-methyl-2H-pyrrol-5-yl)pentan-2-one?
4,4-dimethyl-1-(3-methyl-2H-pyrrol-5-yl)pentan-2-one has a molecular weight of 193.29 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(3-methyl-2H-pyrrol-5-yl)pentan-2-one is sourced from PubChem (CID 58474510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).