1,5-dimethyl-3H-pyrrol-2-one

C6H9NO — CID 119097556

IUPAC1,5-dimethyl-3H-pyrrol-2-one
SMILESCC1=CCC(=O)N1C
InChIInChI=1S/C6H9NO/c1-5-3-4-6(8)7(5)2/h3H,4H2,1-2H3
InChIKeyWLVNPSKGCPCQML-UHFFFAOYSA-N
MW111.14 g/mol
LogP0.75
Rot. Bonds

About 1,5-dimethyl-3H-pyrrol-2-one

1,5-dimethyl-3H-pyrrol-2-one (PubChem CID 119097556) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 1,5-dimethyl-3H-pyrrol-2-one.

Molecular Properties

Compound Name1,5-dimethyl-3H-pyrrol-2-one
PubChem CID119097556
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name1,5-dimethyl-3H-pyrrol-2-one
SMILESCC1=CCC(=O)N1C
InChIInChI=1S/C6H9NO/c1-5-3-4-6(8)7(5)2/h3H,4H2,1-2H3
InChIKeyWLVNPSKGCPCQML-UHFFFAOYSA-N
XLogP0.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-3H-pyrrol-2-one?
The IUPAC name of 1,5-dimethyl-3H-pyrrol-2-one (CID 119097556) is 1,5-dimethyl-3H-pyrrol-2-one.
What is the SMILES notation for 1,5-dimethyl-3H-pyrrol-2-one?
The canonical SMILES for 1,5-dimethyl-3H-pyrrol-2-one is CC1=CCC(=O)N1C.
What is the InChIKey of 1,5-dimethyl-3H-pyrrol-2-one?
The InChIKey is WLVNPSKGCPCQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c1-5-3-4-6(8)7(5)2/h3H,4H2,1-2H3.
What are the key properties of 1,5-dimethyl-3H-pyrrol-2-one?
1,5-dimethyl-3H-pyrrol-2-one has a molecular weight of 111.14 g/mol, XLogP of 0.75, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-3H-pyrrol-2-one is sourced from PubChem (CID 119097556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).