1-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylhexan-2-one

C12H21NO — CID 160719899

IUPAC1-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylhexan-2-one
SMILESCC(C)(C)CCC(=O)CC1=NCCC1
InChIInChI=1S/C12H21NO/c1-12(2,3)7-6-11(14)9-10-5-4-8-13-10/h4-9H2,1-3H3
InChIKeyTWVXSUASPARYNE-UHFFFAOYSA-N
MW195.31 g/mol
LogP3.01
Rot. Bonds4

About 1-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylhexan-2-one

1-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylhexan-2-one (PubChem CID 160719899) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylhexan-2-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylhexan-2-one
PubChem CID160719899
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylhexan-2-one
SMILESCC(C)(C)CCC(=O)CC1=NCCC1
InChIInChI=1S/C12H21NO/c1-12(2,3)7-6-11(14)9-10-5-4-8-13-10/h4-9H2,1-3H3
InChIKeyTWVXSUASPARYNE-UHFFFAOYSA-N
XLogP3.01
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-Dimethyl-5-propyliminocyclohexan-1-one
CID 7309587
5-Cycloheptylimino-3,3-dimethylcyclohexan-1-one
CID 7307155
1-Pyrroline, 2-hexanoyl
CID 529250
5-Ethylimino-3,3-dimethylcyclohexan-1-one
CID 7157416
5-Cyclohexylimino-3,3-dimethylcyclohexan-1-one
CID 8025462
1-(4,4-dimethyl-3,5-dihydro-2H-pyridin-6-yl)propan-1-one
CID 54399934
2-Ethylimino-4,4-dimethylcyclohexan-1-one
CID 56989613
3-Ethylimino-4,4-dimethylcyclohexan-1-one
CID 57031861
5-Hexylimino-3,3-dimethylcyclohexan-1-one
CID 57088225
4,4-Dimethyl-2-propyliminocyclohexan-1-one
CID 57156006
4,4-Dimethyl-3-propyliminocyclohexan-1-one
CID 57290312
2-Methyl-1-(2,3,4,5-tetrahydropyridin-6-yl)propan-1-one
CID 57329290

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylhexan-2-one?
The IUPAC name of 1-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylhexan-2-one (CID 160719899) is 1-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylhexan-2-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylhexan-2-one?
The canonical SMILES for 1-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylhexan-2-one is CC(C)(C)CCC(=O)CC1=NCCC1.
What is the InChIKey of 1-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylhexan-2-one?
The InChIKey is TWVXSUASPARYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-12(2,3)7-6-11(14)9-10-5-4-8-13-10/h4-9H2,1-3H3.
What are the key properties of 1-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylhexan-2-one?
1-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylhexan-2-one has a molecular weight of 195.31 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylhexan-2-one is sourced from PubChem (CID 160719899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).