1-(3-methyl-2,4-dihydropyrrol-3-yl)ethanone

C7H11NO — CID 123903491

IUPAC1-(3-methyl-2,4-dihydropyrrol-3-yl)ethanone
SMILESCC(=O)C1(C)CC=NC1
InChIInChI=1S/C7H11NO/c1-6(9)7(2)3-4-8-5-7/h4H,3,5H2,1-2H3
InChIKeySMGHUMCFWQINHJ-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.06
Rot. Bonds1

About 1-(3-methyl-2,4-dihydropyrrol-3-yl)ethanone

1-(3-methyl-2,4-dihydropyrrol-3-yl)ethanone (PubChem CID 123903491) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 1-(3-methyl-2,4-dihydropyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-(3-methyl-2,4-dihydropyrrol-3-yl)ethanone
PubChem CID123903491
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name1-(3-methyl-2,4-dihydropyrrol-3-yl)ethanone
SMILESCC(=O)C1(C)CC=NC1
InChIInChI=1S/C7H11NO/c1-6(9)7(2)3-4-8-5-7/h4H,3,5H2,1-2H3
InChIKeySMGHUMCFWQINHJ-UHFFFAOYSA-N
XLogP1.06
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Acetyl-1-pyrroline
CID 124095334
1-(3,4-dihydro-2H-pyrrol-4-yl)ethanone
CID 91348644
4-ethyl-4-methyl-3H-pyrrol-5-one
CID 152048804
3,3-Dimethyl-2,5-dihydropyridin-4-one
CID 158507308
3,3-dimethyl-2H-pyrrol-4-one
CID 175377855

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2,4-dihydropyrrol-3-yl)ethanone?
The IUPAC name of 1-(3-methyl-2,4-dihydropyrrol-3-yl)ethanone (CID 123903491) is 1-(3-methyl-2,4-dihydropyrrol-3-yl)ethanone.
What is the SMILES notation for 1-(3-methyl-2,4-dihydropyrrol-3-yl)ethanone?
The canonical SMILES for 1-(3-methyl-2,4-dihydropyrrol-3-yl)ethanone is CC(=O)C1(C)CC=NC1.
What is the InChIKey of 1-(3-methyl-2,4-dihydropyrrol-3-yl)ethanone?
The InChIKey is SMGHUMCFWQINHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-6(9)7(2)3-4-8-5-7/h4H,3,5H2,1-2H3.
What are the key properties of 1-(3-methyl-2,4-dihydropyrrol-3-yl)ethanone?
1-(3-methyl-2,4-dihydropyrrol-3-yl)ethanone has a molecular weight of 125.17 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2,4-dihydropyrrol-3-yl)ethanone is sourced from PubChem (CID 123903491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).