1-[2,5-dimethyl-4-(2-methylpropyl)-1H-pyrrol-3-yl]ethanone

C12H19NO — CID 130006164

IUPAC1-[2,5-dimethyl-4-(2-methylpropyl)-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C)c1CC(C)C
InChIInChI=1S/C12H19NO/c1-7(2)6-11-8(3)13-9(4)12(11)10(5)14/h7,13H,6H2,1-5H3
InChIKeyALARHXYTTWHCPF-UHFFFAOYSA-N
MW193.29 g/mol
LogP3.03
Rot. Bonds3

About 1-[2,5-dimethyl-4-(2-methylpropyl)-1H-pyrrol-3-yl]ethanone

1-[2,5-dimethyl-4-(2-methylpropyl)-1H-pyrrol-3-yl]ethanone (PubChem CID 130006164) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 1-[2,5-dimethyl-4-(2-methylpropyl)-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-4-(2-methylpropyl)-1H-pyrrol-3-yl]ethanone
PubChem CID130006164
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name1-[2,5-dimethyl-4-(2-methylpropyl)-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C)c1CC(C)C
InChIInChI=1S/C12H19NO/c1-7(2)6-11-8(3)13-9(4)12(11)10(5)14/h7,13H,6H2,1-5H3
InChIKeyALARHXYTTWHCPF-UHFFFAOYSA-N
XLogP3.03
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)methyl]propanedioic acid
CID 44718715
1-[5-(1-chloroethyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 130719261
2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 119136993
4-acetyl-3-(3-amino-3-methylbutyl)-5-methyl-1H-pyrrole-2-carboxylic acid
CID 170255955
4-ethyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 53249439
4-acetyl-N-[(2S)-1-aminopropan-2-yl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide
CID 120508905
5-acetyl-4-hydroxy-6-methyl-3-propan-2-yl-1H-pyridin-2-one
CID 54708964
4-acetyl-3-benzyl-5-methyl-1H-pyrrole-2-carbaldehyde
CID 154688957
4-acetyl-3-ethyl-N-[(2R)-2-(ethylamino)propyl]-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 120654198
4-acetyl-5-methyl-N-[2-(methylamino)propyl]-3-propyl-1H-pyrrole-2-carboxamide
CID 120829396
3-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 119237217
N-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-N-methylmethanesulfonamide
CID 132969433

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-4-(2-methylpropyl)-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[2,5-dimethyl-4-(2-methylpropyl)-1H-pyrrol-3-yl]ethanone (CID 130006164) is 1-[2,5-dimethyl-4-(2-methylpropyl)-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-4-(2-methylpropyl)-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[2,5-dimethyl-4-(2-methylpropyl)-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(C)c1CC(C)C.
What is the InChIKey of 1-[2,5-dimethyl-4-(2-methylpropyl)-1H-pyrrol-3-yl]ethanone?
The InChIKey is ALARHXYTTWHCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-7(2)6-11-8(3)13-9(4)12(11)10(5)14/h7,13H,6H2,1-5H3.
What are the key properties of 1-[2,5-dimethyl-4-(2-methylpropyl)-1H-pyrrol-3-yl]ethanone?
1-[2,5-dimethyl-4-(2-methylpropyl)-1H-pyrrol-3-yl]ethanone has a molecular weight of 193.29 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-4-(2-methylpropyl)-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 130006164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).