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

C8H13NO — CID 158031966

IUPAC1-(3,4-dihydro-2H-pyrrol-4-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)C1C=NCC1
InChIInChI=1S/C8H13NO/c1-6(2)8(10)7-3-4-9-5-7/h5-7H,3-4H2,1-2H3
InChIKeyCCZBBWKKOKGWJC-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.30
Rot. Bonds2

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

1-(3,4-dihydro-2H-pyrrol-4-yl)-2-methylpropan-1-one (PubChem CID 158031966) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyrrol-4-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyrrol-4-yl)-2-methylpropan-1-one
PubChem CID158031966
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name1-(3,4-dihydro-2H-pyrrol-4-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)C1C=NCC1
InChIInChI=1S/C8H13NO/c1-6(2)8(10)7-3-4-9-5-7/h5-7H,3-4H2,1-2H3
InChIKeyCCZBBWKKOKGWJC-UHFFFAOYSA-N
XLogP1.30
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Acetyl-1-pyrroline
CID 124095334
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CID 53752699
2,3-dimethyl-3,5-dihydro-2H-pyridin-4-one
CID 54234304
3-tert-butyl-3,4-dihydro-2H-pyridin-5-one
CID 58468605
4-methyl-3,4-dihydro-2H-pyridin-5-one
CID 67075998
5-(2-Ethylpentylideneamino)pentan-2-one
CID 90725456
6-ethyl-4-methyl-3,4-dihydro-2H-pyridin-5-one
CID 91192071
1-(3,4-dihydro-2H-pyrrol-4-yl)ethanone
CID 91348644
3-methyl-3,4-dihydro-2H-pyridin-5-one
CID 91349977
1-(3,4-dihydro-2H-pyrrol-4-yl)propan-1-one
CID 91419936
3,4-dimethyl-3,4-dihydro-2H-pyridin-5-one
CID 91451660

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-pyrrol-4-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-pyrrol-4-yl)-2-methylpropan-1-one (CID 158031966) is 1-(3,4-dihydro-2H-pyrrol-4-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyrrol-4-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-pyrrol-4-yl)-2-methylpropan-1-one is CC(C)C(=O)C1C=NCC1.
What is the InChIKey of 1-(3,4-dihydro-2H-pyrrol-4-yl)-2-methylpropan-1-one?
The InChIKey is CCZBBWKKOKGWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-6(2)8(10)7-3-4-9-5-7/h5-7H,3-4H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-pyrrol-4-yl)-2-methylpropan-1-one?
1-(3,4-dihydro-2H-pyrrol-4-yl)-2-methylpropan-1-one has a molecular weight of 139.20 g/mol, XLogP of 1.30, 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-4-yl)-2-methylpropan-1-one is sourced from PubChem (CID 158031966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).