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

C12H21NO — CID 83963284

IUPAC1-(3,4-dihydro-2H-pyrrol-5-yl)-2-ethyl-4-methylpentan-1-one
SMILESCCC(CC(C)C)C(=O)C1=NCCC1
InChIInChI=1S/C12H21NO/c1-4-10(8-9(2)3)12(14)11-6-5-7-13-11/h9-10H,4-8H2,1-3H3
InChIKeyWRGXNFIISGLCMV-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.86
Rot. Bonds5

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

1-(3,4-dihydro-2H-pyrrol-5-yl)-2-ethyl-4-methylpentan-1-one (PubChem CID 83963284) 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)-2-ethyl-4-methylpentan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyrrol-5-yl)-2-ethyl-4-methylpentan-1-one
PubChem CID83963284
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-(3,4-dihydro-2H-pyrrol-5-yl)-2-ethyl-4-methylpentan-1-one
SMILESCCC(CC(C)C)C(=O)C1=NCCC1
InChIInChI=1S/C12H21NO/c1-4-10(8-9(2)3)12(14)11-6-5-7-13-11/h9-10H,4-8H2,1-3H3
InChIKeyWRGXNFIISGLCMV-UHFFFAOYSA-N
XLogP2.86
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 529249
1-Pyrroline, 2-hexanoyl
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2-Acetyl-3-methyl-3,4,5,6-tetrahydropyridine
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1-(6-Methyl-2,3,4,5-tetrahydropyridin-5-yl)ethanone
CID 53819182
1-(4,4-dimethyl-3,5-dihydro-2H-pyridin-6-yl)propan-1-one
CID 54399934
Bis(6-propyl-2,3,4,5-tetrahydropyridin-5-yl)methanone
CID 54498059
2-Methyl-1-(2,3,4,5-tetrahydropyridin-6-yl)propan-1-one
CID 57329290
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
2-butan-2-yl-5,5-dimethyl-3H-pyrrol-4-one
CID 59124835
(4R)-4-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-2,5-dimethylhexan-3-one
CID 59615837

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-pyrrol-5-yl)-2-ethyl-4-methylpentan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-pyrrol-5-yl)-2-ethyl-4-methylpentan-1-one (CID 83963284) is 1-(3,4-dihydro-2H-pyrrol-5-yl)-2-ethyl-4-methylpentan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyrrol-5-yl)-2-ethyl-4-methylpentan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-pyrrol-5-yl)-2-ethyl-4-methylpentan-1-one is CCC(CC(C)C)C(=O)C1=NCCC1.
What is the InChIKey of 1-(3,4-dihydro-2H-pyrrol-5-yl)-2-ethyl-4-methylpentan-1-one?
The InChIKey is WRGXNFIISGLCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-4-10(8-9(2)3)12(14)11-6-5-7-13-11/h9-10H,4-8H2,1-3H3.
What are the key properties of 1-(3,4-dihydro-2H-pyrrol-5-yl)-2-ethyl-4-methylpentan-1-one?
1-(3,4-dihydro-2H-pyrrol-5-yl)-2-ethyl-4-methylpentan-1-one has a molecular weight of 195.31 g/mol, XLogP of 2.86, 5 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)-2-ethyl-4-methylpentan-1-one is sourced from PubChem (CID 83963284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).