(2S)-2-propan-2-yl-1,2-dihydropyrrol-5-one

C7H11NO — CID 170990666

IUPAC(2S)-2-propan-2-yl-1,2-dihydropyrrol-5-one
SMILESCC(C)[C@H]1C=CC(=O)N1
InChIInChI=1S/C7H11NO/c1-5(2)6-3-4-7(9)8-6/h3-6H,1-2H3,(H,8,9)/t6-/m1/s1
InChIKeyMZRQFMIUXUHLKK-ZCFIWIBFSA-N
MW125.17 g/mol
LogP0.70
Rot. Bonds1

About (2S)-2-propan-2-yl-1,2-dihydropyrrol-5-one

(2S)-2-propan-2-yl-1,2-dihydropyrrol-5-one (PubChem CID 170990666) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is (2S)-2-propan-2-yl-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-propan-2-yl-1,2-dihydropyrrol-5-one
PubChem CID170990666
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name(2S)-2-propan-2-yl-1,2-dihydropyrrol-5-one
SMILESCC(C)[C@H]1C=CC(=O)N1
InChIInChI=1S/C7H11NO/c1-5(2)6-3-4-7(9)8-6/h3-6H,1-2H3,(H,8,9)/t6-/m1/s1
InChIKeyMZRQFMIUXUHLKK-ZCFIWIBFSA-N
XLogP0.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-propan-2-yl-1,2-dihydropyrrol-5-one?
The IUPAC name of (2S)-2-propan-2-yl-1,2-dihydropyrrol-5-one (CID 170990666) is (2S)-2-propan-2-yl-1,2-dihydropyrrol-5-one.
What is the SMILES notation for (2S)-2-propan-2-yl-1,2-dihydropyrrol-5-one?
The canonical SMILES for (2S)-2-propan-2-yl-1,2-dihydropyrrol-5-one is CC(C)[C@H]1C=CC(=O)N1.
What is the InChIKey of (2S)-2-propan-2-yl-1,2-dihydropyrrol-5-one?
The InChIKey is MZRQFMIUXUHLKK-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H11NO/c1-5(2)6-3-4-7(9)8-6/h3-6H,1-2H3,(H,8,9)/t6-/m1/s1.
What are the key properties of (2S)-2-propan-2-yl-1,2-dihydropyrrol-5-one?
(2S)-2-propan-2-yl-1,2-dihydropyrrol-5-one has a molecular weight of 125.17 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-propan-2-yl-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 170990666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).