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

C10H17NO — CID 83963292

IUPAC1-(3,4-dihydro-2H-pyrrol-5-yl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)C1=NCCC1
InChIInChI=1S/C10H17NO/c1-10(2,3)7-9(12)8-5-4-6-11-8/h4-7H2,1-3H3
InChIKeyNQXRVQKOFCRDKD-UHFFFAOYSA-N
MW167.25 g/mol
LogP2.23
Rot. Bonds2

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

1-(3,4-dihydro-2H-pyrrol-5-yl)-3,3-dimethylbutan-1-one (PubChem CID 83963292) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyrrol-5-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyrrol-5-yl)-3,3-dimethylbutan-1-one
PubChem CID83963292
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name1-(3,4-dihydro-2H-pyrrol-5-yl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)C1=NCCC1
InChIInChI=1S/C10H17NO/c1-10(2,3)7-9(12)8-5-4-6-11-8/h4-7H2,1-3H3
InChIKeyNQXRVQKOFCRDKD-UHFFFAOYSA-N
XLogP2.23
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Pyrroline, 2-butanoyl
CID 529249
1-Pyrroline, 2-hexanoyl
CID 529250
1-(4,4-dimethyl-3,5-dihydro-2H-pyridin-6-yl)propan-1-one
CID 54399934
5-Hexylimino-3,3-dimethylcyclohexan-1-one
CID 57088225
2,3-Ditert-butyl-5-propyl-2,3-dihydropyrrol-4-one
CID 59067701
2-Tert-butyl-3-propan-2-yl-5-propyl-2,3-dihydropyrrol-4-one
CID 59067739
3-Methyl-1-(2,3,4,5-tetrahydropyridin-6-yl)butan-1-one
CID 69098499
(5E)-2,2,6,6-Tetramethyl-5-(propylimino)heptan-3-one
CID 71356048
7-tert-butyl-1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methyldecane-1,8-dione
CID 90825335
5-(2,2-dimethylpropanoyl)-2,3,3-trimethyl-2H-pyrrol-4-one
CID 91159834
5-Cyclopentylimino-3,3-dimethylcyclohexan-1-one
CID 91161890
2,7-dimethyl-1-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)decane-1,8-dione
CID 91381379

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-pyrrol-5-yl)-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-pyrrol-5-yl)-3,3-dimethylbutan-1-one (CID 83963292) is 1-(3,4-dihydro-2H-pyrrol-5-yl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyrrol-5-yl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-pyrrol-5-yl)-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)C1=NCCC1.
What is the InChIKey of 1-(3,4-dihydro-2H-pyrrol-5-yl)-3,3-dimethylbutan-1-one?
The InChIKey is NQXRVQKOFCRDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-10(2,3)7-9(12)8-5-4-6-11-8/h4-7H2,1-3H3.
What are the key properties of 1-(3,4-dihydro-2H-pyrrol-5-yl)-3,3-dimethylbutan-1-one?
1-(3,4-dihydro-2H-pyrrol-5-yl)-3,3-dimethylbutan-1-one has a molecular weight of 167.25 g/mol, XLogP of 2.23, 2 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)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 83963292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).