1-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)ethanone

C8H13NO — CID 23566460

IUPAC1-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)ethanone
SMILESCC(=O)N1C(C)C=CC1C
InChIInChI=1S/C8H13NO/c1-6-4-5-7(2)9(6)8(3)10/h4-7H,1-3H3
InChIKeyWAZNJGNPEXBHCB-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.18
Rot. Bonds

About 1-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)ethanone

1-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)ethanone (PubChem CID 23566460) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 1-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)ethanone
PubChem CID23566460
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name1-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)ethanone
SMILESCC(=O)N1C(C)C=CC1C
InChIInChI=1S/C8H13NO/c1-6-4-5-7(2)9(6)8(3)10/h4-7H,1-3H3
InChIKeyWAZNJGNPEXBHCB-UHFFFAOYSA-N
XLogP1.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)ethanone?
The IUPAC name of 1-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)ethanone (CID 23566460) is 1-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)ethanone?
The canonical SMILES for 1-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)ethanone is CC(=O)N1C(C)C=CC1C.
What is the InChIKey of 1-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)ethanone?
The InChIKey is WAZNJGNPEXBHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-6-4-5-7(2)9(6)8(3)10/h4-7H,1-3H3.
What are the key properties of 1-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)ethanone?
1-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)ethanone has a molecular weight of 139.20 g/mol, XLogP of 1.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)ethanone is sourced from PubChem (CID 23566460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).