4-bromo-5,5-dimethyl-1H-pyrrol-2-one

C6H8BrNO — CID 12570220

IUPAC4-bromo-5,5-dimethyl-1H-pyrrol-2-one
SMILESCC1(C)NC(=O)C=C1Br
InChIInChI=1S/C6H8BrNO/c1-6(2)4(7)3-5(9)8-6/h3H,1-2H3,(H,8,9)
InChIKeyYVUVPFNTUZKLHW-UHFFFAOYSA-N
MW190.04 g/mol
LogP1.17
Rot. Bonds

About 4-bromo-5,5-dimethyl-1H-pyrrol-2-one

4-bromo-5,5-dimethyl-1H-pyrrol-2-one (PubChem CID 12570220) has the molecular formula C6H8BrNO and a molecular weight of 190.04 g/mol. Its IUPAC name is 4-bromo-5,5-dimethyl-1H-pyrrol-2-one.

Molecular Properties

Compound Name4-bromo-5,5-dimethyl-1H-pyrrol-2-one
PubChem CID12570220
Molecular FormulaC6H8BrNO
Molecular Weight190.04 g/mol
Exact Mass188.98
IUPAC Name4-bromo-5,5-dimethyl-1H-pyrrol-2-one
SMILESCC1(C)NC(=O)C=C1Br
InChIInChI=1S/C6H8BrNO/c1-6(2)4(7)3-5(9)8-6/h3H,1-2H3,(H,8,9)
InChIKeyYVUVPFNTUZKLHW-UHFFFAOYSA-N
XLogP1.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.04
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5,5-dimethyl-1H-pyrrol-2-one?
The IUPAC name of 4-bromo-5,5-dimethyl-1H-pyrrol-2-one (CID 12570220) is 4-bromo-5,5-dimethyl-1H-pyrrol-2-one.
What is the SMILES notation for 4-bromo-5,5-dimethyl-1H-pyrrol-2-one?
The canonical SMILES for 4-bromo-5,5-dimethyl-1H-pyrrol-2-one is CC1(C)NC(=O)C=C1Br.
What is the InChIKey of 4-bromo-5,5-dimethyl-1H-pyrrol-2-one?
The InChIKey is YVUVPFNTUZKLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrNO/c1-6(2)4(7)3-5(9)8-6/h3H,1-2H3,(H,8,9).
What are the key properties of 4-bromo-5,5-dimethyl-1H-pyrrol-2-one?
4-bromo-5,5-dimethyl-1H-pyrrol-2-one has a molecular weight of 190.04 g/mol, XLogP of 1.17, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5,5-dimethyl-1H-pyrrol-2-one is sourced from PubChem (CID 12570220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).