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

C9H13NO — CID 3439733

IUPAC1-(3,4,5-trimethyl-1H-pyrrol-2-yl)ethanone
SMILESCC(=O)c1[nH]c(C)c(C)c1C
InChIInChI=1S/C9H13NO/c1-5-6(2)9(8(4)11)10-7(5)3/h10H,1-4H3
InChIKeyICPNKMUCTNBGEY-UHFFFAOYSA-N
MW151.21 g/mol
LogP2.14
Rot. Bonds1

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

1-(3,4,5-trimethyl-1H-pyrrol-2-yl)ethanone (PubChem CID 3439733) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 1-(3,4,5-trimethyl-1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name1-(3,4,5-trimethyl-1H-pyrrol-2-yl)ethanone
PubChem CID3439733
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name1-(3,4,5-trimethyl-1H-pyrrol-2-yl)ethanone
SMILESCC(=O)c1[nH]c(C)c(C)c1C
InChIInChI=1S/C9H13NO/c1-5-6(2)9(8(4)11)10-7(5)3/h10H,1-4H3
InChIKeyICPNKMUCTNBGEY-UHFFFAOYSA-N
XLogP2.14
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5-trimethyl-1H-pyrrol-2-yl)ethanone?
The IUPAC name of 1-(3,4,5-trimethyl-1H-pyrrol-2-yl)ethanone (CID 3439733) is 1-(3,4,5-trimethyl-1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 1-(3,4,5-trimethyl-1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 1-(3,4,5-trimethyl-1H-pyrrol-2-yl)ethanone is CC(=O)c1[nH]c(C)c(C)c1C.
What is the InChIKey of 1-(3,4,5-trimethyl-1H-pyrrol-2-yl)ethanone?
The InChIKey is ICPNKMUCTNBGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-5-6(2)9(8(4)11)10-7(5)3/h10H,1-4H3.
What are the key properties of 1-(3,4,5-trimethyl-1H-pyrrol-2-yl)ethanone?
1-(3,4,5-trimethyl-1H-pyrrol-2-yl)ethanone has a molecular weight of 151.21 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5-trimethyl-1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 3439733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).