1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone

C12H12N2O — CID 79106384

IUPAC1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone
SMILESCC(=O)c1cccn1Cc1ccncc1
InChIInChI=1S/C12H12N2O/c1-10(15)12-3-2-8-14(12)9-11-4-6-13-7-5-11/h2-8H,9H2,1H3
InChIKeyRCFGSTFBZHGUOS-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.13
Rot. Bonds3

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

1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone (PubChem CID 79106384) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone
PubChem CID79106384
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone
SMILESCC(=O)c1cccn1Cc1ccncc1
InChIInChI=1S/C12H12N2O/c1-10(15)12-3-2-8-14(12)9-11-4-6-13-7-5-11/h2-8H,9H2,1H3
InChIKeyRCFGSTFBZHGUOS-UHFFFAOYSA-N
XLogP2.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone?
The IUPAC name of 1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone (CID 79106384) is 1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone is CC(=O)c1cccn1Cc1ccncc1.
What is the InChIKey of 1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone?
The InChIKey is RCFGSTFBZHGUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-10(15)12-3-2-8-14(12)9-11-4-6-13-7-5-11/h2-8H,9H2,1H3.
What are the key properties of 1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone?
1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone has a molecular weight of 200.24 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone is sourced from PubChem (CID 79106384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).