1-(3,5-dimethyl-1H-pyrrol-2-yl)ethanone

C8H11NO — CID 2798358

IUPAC1-(3,5-dimethyl-1H-pyrrol-2-yl)ethanone
SMILESCC(=O)c1[nH]c(C)cc1C
InChIInChI=1S/C8H11NO/c1-5-4-6(2)9-8(5)7(3)10/h4,9H,1-3H3
InChIKeyKSZNMNSPWOIFPE-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.83
Rot. Bonds1

About 1-(3,5-dimethyl-1H-pyrrol-2-yl)ethanone

1-(3,5-dimethyl-1H-pyrrol-2-yl)ethanone (PubChem CID 2798358) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name1-(3,5-dimethyl-1H-pyrrol-2-yl)ethanone
PubChem CID2798358
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name1-(3,5-dimethyl-1H-pyrrol-2-yl)ethanone
SMILESCC(=O)c1[nH]c(C)cc1C
InChIInChI=1S/C8H11NO/c1-5-4-6(2)9-8(5)7(3)10/h4,9H,1-3H3
InChIKeyKSZNMNSPWOIFPE-UHFFFAOYSA-N
XLogP1.83
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Pyrrole, 2,4-diacetyl-3,5-dimethyl-
CID 200285
5-Methyl-2-formylpyrrole
CID 14508
1-(5-ethyl-2,4-dimethyl-1H-pyrrol-3-yl)ethan-1-one
CID 653478
Ethanone, 1-(5-methyl-1H-pyrrol-2-yl)-
CID 13220327
Ethanone, 1-(2,4-dimethyl-5-phenyl-1H-pyrrol-3-yl)-
CID 56251
3,4-Dimethyl-2,5-pyrroledicarboxaldehyde
CID 3599076
2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 227177
5-Phenyl-1H-pyrrole-2-carbaldehyde
CID 598782
5-hexadecyl-1H-pyrrole-2-carbaldehyde
CID 13451138
4-Ethylpyrrole-2-carboxaldehyde
CID 15260370
Mycalazal 14
CID 44605144
1-(4-Ethyl-3,5-dimethyl-1H-pyrrol-2-yl)ethanone
CID 15162

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1H-pyrrol-2-yl)ethanone?
The IUPAC name of 1-(3,5-dimethyl-1H-pyrrol-2-yl)ethanone (CID 2798358) is 1-(3,5-dimethyl-1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 1-(3,5-dimethyl-1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 1-(3,5-dimethyl-1H-pyrrol-2-yl)ethanone is CC(=O)c1[nH]c(C)cc1C.
What is the InChIKey of 1-(3,5-dimethyl-1H-pyrrol-2-yl)ethanone?
The InChIKey is KSZNMNSPWOIFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-5-4-6(2)9-8(5)7(3)10/h4,9H,1-3H3.
What are the key properties of 1-(3,5-dimethyl-1H-pyrrol-2-yl)ethanone?
1-(3,5-dimethyl-1H-pyrrol-2-yl)ethanone has a molecular weight of 137.18 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 2798358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).