1-(4-acetyl-2,5-dimethyl-1H-pyrrol-3-yl)ethanone

C10H13NO2 — CID 750354

IUPAC1-(4-acetyl-2,5-dimethyl-1H-pyrrol-3-yl)ethanone
SMILESCC(=O)c1c(C)[nH]c(C)c1C(C)=O
InChIInChI=1S/C10H13NO2/c1-5-9(7(3)12)10(8(4)13)6(2)11-5/h11H,1-4H3
InChIKeyQQPVYGNDKWVPRH-UHFFFAOYSA-N
MW179.22 g/mol
LogP2.04
Rot. Bonds2

About 1-(4-acetyl-2,5-dimethyl-1H-pyrrol-3-yl)ethanone

1-(4-acetyl-2,5-dimethyl-1H-pyrrol-3-yl)ethanone (PubChem CID 750354) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 1-(4-acetyl-2,5-dimethyl-1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-acetyl-2,5-dimethyl-1H-pyrrol-3-yl)ethanone
PubChem CID750354
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name1-(4-acetyl-2,5-dimethyl-1H-pyrrol-3-yl)ethanone
SMILESCC(=O)c1c(C)[nH]c(C)c1C(C)=O
InChIInChI=1S/C10H13NO2/c1-5-9(7(3)12)10(8(4)13)6(2)11-5/h11H,1-4H3
InChIKeyQQPVYGNDKWVPRH-UHFFFAOYSA-N
XLogP2.04
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The IUPAC name of 1-(4-acetyl-2,5-dimethyl-1H-pyrrol-3-yl)ethanone (CID 750354) is 1-(4-acetyl-2,5-dimethyl-1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 1-(4-acetyl-2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 1-(4-acetyl-2,5-dimethyl-1H-pyrrol-3-yl)ethanone is CC(=O)c1c(C)[nH]c(C)c1C(C)=O.
What is the InChIKey of 1-(4-acetyl-2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The InChIKey is QQPVYGNDKWVPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-5-9(7(3)12)10(8(4)13)6(2)11-5/h11H,1-4H3.
What are the key properties of 1-(4-acetyl-2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
1-(4-acetyl-2,5-dimethyl-1H-pyrrol-3-yl)ethanone has a molecular weight of 179.22 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-2,5-dimethyl-1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 750354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).