1-[1-(4-methylpentyl)pyrrol-2-yl]ethanone

C12H19NO — CID 83157804

IUPAC1-[1-(4-methylpentyl)pyrrol-2-yl]ethanone
SMILESCC(=O)c1cccn1CCCC(C)C
InChIInChI=1S/C12H19NO/c1-10(2)6-4-8-13-9-5-7-12(13)11(3)14/h5,7,9-10H,4,6,8H2,1-3H3
InChIKeyXGQSNDSPJLNUJL-UHFFFAOYSA-N
MW193.29 g/mol
LogP3.13
Rot. Bonds5

About 1-[1-(4-methylpentyl)pyrrol-2-yl]ethanone

1-[1-(4-methylpentyl)pyrrol-2-yl]ethanone (PubChem CID 83157804) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 1-[1-(4-methylpentyl)pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-methylpentyl)pyrrol-2-yl]ethanone
PubChem CID83157804
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name1-[1-(4-methylpentyl)pyrrol-2-yl]ethanone
SMILESCC(=O)c1cccn1CCCC(C)C
InChIInChI=1S/C12H19NO/c1-10(2)6-4-8-13-9-5-7-12(13)11(3)14/h5,7,9-10H,4,6,8H2,1-3H3
InChIKeyXGQSNDSPJLNUJL-UHFFFAOYSA-N
XLogP3.13
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylpentyl)pyrrol-2-yl]ethanone?
The IUPAC name of 1-[1-(4-methylpentyl)pyrrol-2-yl]ethanone (CID 83157804) is 1-[1-(4-methylpentyl)pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[1-(4-methylpentyl)pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[1-(4-methylpentyl)pyrrol-2-yl]ethanone is CC(=O)c1cccn1CCCC(C)C.
What is the InChIKey of 1-[1-(4-methylpentyl)pyrrol-2-yl]ethanone?
The InChIKey is XGQSNDSPJLNUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-10(2)6-4-8-13-9-5-7-12(13)11(3)14/h5,7,9-10H,4,6,8H2,1-3H3.
What are the key properties of 1-[1-(4-methylpentyl)pyrrol-2-yl]ethanone?
1-[1-(4-methylpentyl)pyrrol-2-yl]ethanone has a molecular weight of 193.29 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylpentyl)pyrrol-2-yl]ethanone is sourced from PubChem (CID 83157804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).