1,4-dimethyl-2H-pyrrol-3-one

C6H9NO — CID 59975081

IUPAC1,4-dimethyl-2H-pyrrol-3-one
SMILESCC1=CN(C)CC1=O
InChIInChI=1S/C6H9NO/c1-5-3-7(2)4-6(5)8/h3H,4H2,1-2H3
InChIKeyUGRCVKNQUKZEGU-UHFFFAOYSA-N
MW111.14 g/mol
LogP0.40
Rot. Bonds

About 1,4-dimethyl-2H-pyrrol-3-one

1,4-dimethyl-2H-pyrrol-3-one (PubChem CID 59975081) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 1,4-dimethyl-2H-pyrrol-3-one.

Molecular Properties

Compound Name1,4-dimethyl-2H-pyrrol-3-one
PubChem CID59975081
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name1,4-dimethyl-2H-pyrrol-3-one
SMILESCC1=CN(C)CC1=O
InChIInChI=1S/C6H9NO/c1-5-3-7(2)4-6(5)8/h3H,4H2,1-2H3
InChIKeyUGRCVKNQUKZEGU-UHFFFAOYSA-N
XLogP0.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2H-pyrrol-3-one?
The IUPAC name of 1,4-dimethyl-2H-pyrrol-3-one (CID 59975081) is 1,4-dimethyl-2H-pyrrol-3-one.
What is the SMILES notation for 1,4-dimethyl-2H-pyrrol-3-one?
The canonical SMILES for 1,4-dimethyl-2H-pyrrol-3-one is CC1=CN(C)CC1=O.
What is the InChIKey of 1,4-dimethyl-2H-pyrrol-3-one?
The InChIKey is UGRCVKNQUKZEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c1-5-3-7(2)4-6(5)8/h3H,4H2,1-2H3.
What are the key properties of 1,4-dimethyl-2H-pyrrol-3-one?
1,4-dimethyl-2H-pyrrol-3-one has a molecular weight of 111.14 g/mol, XLogP of 0.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2H-pyrrol-3-one is sourced from PubChem (CID 59975081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).