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

C8H13NO — CID 14081804

IUPAC4-(3,4-dihydro-2H-pyrrol-4-yl)butan-2-one
SMILESCC(=O)CCC1C=NCC1
InChIInChI=1S/C8H13NO/c1-7(10)2-3-8-4-5-9-6-8/h6,8H,2-5H2,1H3
InChIKeyUYRRSSHGIDCHOE-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.45
Rot. Bonds3

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

4-(3,4-dihydro-2H-pyrrol-4-yl)butan-2-one (PubChem CID 14081804) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-pyrrol-4-yl)butan-2-one.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-pyrrol-4-yl)butan-2-one
PubChem CID14081804
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name4-(3,4-dihydro-2H-pyrrol-4-yl)butan-2-one
SMILESCC(=O)CCC1C=NCC1
InChIInChI=1S/C8H13NO/c1-7(10)2-3-8-4-5-9-6-8/h6,8H,2-5H2,1H3
InChIKeyUYRRSSHGIDCHOE-UHFFFAOYSA-N
XLogP1.45
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-pyrrol-4-yl)butan-2-one?
The IUPAC name of 4-(3,4-dihydro-2H-pyrrol-4-yl)butan-2-one (CID 14081804) is 4-(3,4-dihydro-2H-pyrrol-4-yl)butan-2-one.
What is the SMILES notation for 4-(3,4-dihydro-2H-pyrrol-4-yl)butan-2-one?
The canonical SMILES for 4-(3,4-dihydro-2H-pyrrol-4-yl)butan-2-one is CC(=O)CCC1C=NCC1.
What is the InChIKey of 4-(3,4-dihydro-2H-pyrrol-4-yl)butan-2-one?
The InChIKey is UYRRSSHGIDCHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-7(10)2-3-8-4-5-9-6-8/h6,8H,2-5H2,1H3.
What are the key properties of 4-(3,4-dihydro-2H-pyrrol-4-yl)butan-2-one?
4-(3,4-dihydro-2H-pyrrol-4-yl)butan-2-one has a molecular weight of 139.20 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-pyrrol-4-yl)butan-2-one is sourced from PubChem (CID 14081804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).