2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione

C11H11N3O3 — CID 62019199

IUPAC2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione
SMILESCn1cccc1C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C11H11N3O3/c1-13-6-2-3-8(13)9(15)7-14-11(17)5-4-10(16)12-14/h2-6H,7H2,1H3,(H,12,16)
InChIKeyCPEGNRKQAHXAGI-UHFFFAOYSA-N
MW233.23 g/mol
LogP-0.24
Rot. Bonds3

About 2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione

2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione (PubChem CID 62019199) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione
PubChem CID62019199
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione
SMILESCn1cccc1C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C11H11N3O3/c1-13-6-2-3-8(13)9(15)7-14-11(17)5-4-10(16)12-14/h2-6H,7H2,1H3,(H,12,16)
InChIKeyCPEGNRKQAHXAGI-UHFFFAOYSA-N
XLogP-0.24
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione?
The IUPAC name of 2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione (CID 62019199) is 2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione is Cn1cccc1C(=O)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of 2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione?
The InChIKey is CPEGNRKQAHXAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-13-6-2-3-8(13)9(15)7-14-11(17)5-4-10(16)12-14/h2-6H,7H2,1H3,(H,12,16).
What are the key properties of 2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione?
2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione has a molecular weight of 233.23 g/mol, XLogP of -0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione is sourced from PubChem (CID 62019199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).