5-[2-(3-methoxyphenyl)-2-oxoethyl]-3,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione

C14H12N4O4 — CID 91389889

IUPAC5-[2-(3-methoxyphenyl)-2-oxoethyl]-3,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione
SMILESCOc1cccc(C(=O)Cn2[nH]c(=O)c3nc[nH]c3c2=O)c1
InChIInChI=1S/C14H12N4O4/c1-22-9-4-2-3-8(5-9)10(19)6-18-14(21)12-11(13(20)17-18)15-7-16-12/h2-5,7H,6H2,1H3,(H,15,16)(H,17,20)
InChIKeyNFUOOOFVWGFZGL-UHFFFAOYSA-N
MW300.27 g/mol
LogP0.30
Rot. Bonds4

About 5-[2-(3-methoxyphenyl)-2-oxoethyl]-3,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione

5-[2-(3-methoxyphenyl)-2-oxoethyl]-3,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione (PubChem CID 91389889) has the molecular formula C14H12N4O4 and a molecular weight of 300.27 g/mol. Its IUPAC name is 5-[2-(3-methoxyphenyl)-2-oxoethyl]-3,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione.

Molecular Properties

Compound Name5-[2-(3-methoxyphenyl)-2-oxoethyl]-3,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione
PubChem CID91389889
Molecular FormulaC14H12N4O4
Molecular Weight300.27 g/mol
Exact Mass300.09
IUPAC Name5-[2-(3-methoxyphenyl)-2-oxoethyl]-3,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione
SMILESCOc1cccc(C(=O)Cn2[nH]c(=O)c3nc[nH]c3c2=O)c1
InChIInChI=1S/C14H12N4O4/c1-22-9-4-2-3-8(5-9)10(19)6-18-14(21)12-11(13(20)17-18)15-7-16-12/h2-5,7H,6H2,1H3,(H,15,16)(H,17,20)
InChIKeyNFUOOOFVWGFZGL-UHFFFAOYSA-N
XLogP0.30
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(3-methoxyphenyl)-2-oxoethyl]-4,5-dimethyl-1H-pyridazine-3,6-dione
CID 63270824
5-bromo-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methylpyrimidin-4-one
CID 66308396
2-[2-(3-methoxyphenyl)-2-oxoethyl]pyridazin-3-one
CID 62849259
6-methoxy-2-[2-(3-methoxyphenyl)-2-oxoethyl]pyridazin-3-one
CID 105061863
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111
3-[2-(3-methoxyphenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64835683
1-[2-(3-methoxyphenyl)-2-oxoethyl]azepan-2-one
CID 62025171
3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
CID 84572007
1-(3-methoxyphenyl)propan-1-one;propane
CID 142960525
2-(4-ethylpiperazin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 43219308
4-[2-(3-methoxyphenyl)-2-oxoethyl]piperazine-1-carbaldehyde
CID 82121920
3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786298

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-methoxyphenyl)-2-oxoethyl]-3,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione?
The IUPAC name of 5-[2-(3-methoxyphenyl)-2-oxoethyl]-3,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione (CID 91389889) is 5-[2-(3-methoxyphenyl)-2-oxoethyl]-3,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione.
What is the SMILES notation for 5-[2-(3-methoxyphenyl)-2-oxoethyl]-3,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione?
The canonical SMILES for 5-[2-(3-methoxyphenyl)-2-oxoethyl]-3,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione is COc1cccc(C(=O)Cn2[nH]c(=O)c3nc[nH]c3c2=O)c1.
What is the InChIKey of 5-[2-(3-methoxyphenyl)-2-oxoethyl]-3,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione?
The InChIKey is NFUOOOFVWGFZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O4/c1-22-9-4-2-3-8(5-9)10(19)6-18-14(21)12-11(13(20)17-18)15-7-16-12/h2-5,7H,6H2,1H3,(H,15,16)(H,17,20).
What are the key properties of 5-[2-(3-methoxyphenyl)-2-oxoethyl]-3,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione?
5-[2-(3-methoxyphenyl)-2-oxoethyl]-3,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione has a molecular weight of 300.27 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methoxyphenyl)-2-oxoethyl]-3,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione is sourced from PubChem (CID 91389889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).