2-[[4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-2,5-dimethylphenyl]methyl]-1H-pyridazine-3,6-dione

C18H18N4O4 — CID 3495098

IUPAC2-[[4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-2,5-dimethylphenyl]methyl]-1H-pyridazine-3,6-dione
SMILESCc1cc(Cn2[nH]c(=O)ccc2=O)c(C)cc1Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C18H18N4O4/c1-11-7-14(10-22-18(26)6-4-16(24)20-22)12(2)8-13(11)9-21-17(25)5-3-15(23)19-21/h3-8H,9-10H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyGJSWADHPGSGBFB-UHFFFAOYSA-N
MW354.37 g/mol
LogP0.10
Rot. Bonds4

About 2-[[4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-2,5-dimethylphenyl]methyl]-1H-pyridazine-3,6-dione

2-[[4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-2,5-dimethylphenyl]methyl]-1H-pyridazine-3,6-dione (PubChem CID 3495098) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 2-[[4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-2,5-dimethylphenyl]methyl]-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-[[4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-2,5-dimethylphenyl]methyl]-1H-pyridazine-3,6-dione
PubChem CID3495098
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name2-[[4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-2,5-dimethylphenyl]methyl]-1H-pyridazine-3,6-dione
SMILESCc1cc(Cn2[nH]c(=O)ccc2=O)c(C)cc1Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C18H18N4O4/c1-11-7-14(10-22-18(26)6-4-16(24)20-22)12(2)8-13(11)9-21-17(25)5-3-15(23)19-21/h3-8H,9-10H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyGJSWADHPGSGBFB-UHFFFAOYSA-N
XLogP0.10
TPSA109.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-2,5-dimethylphenyl]methyl]-1H-pyridazine-3,6-dione?
The IUPAC name of 2-[[4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-2,5-dimethylphenyl]methyl]-1H-pyridazine-3,6-dione (CID 3495098) is 2-[[4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-2,5-dimethylphenyl]methyl]-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-[[4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-2,5-dimethylphenyl]methyl]-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-[[4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-2,5-dimethylphenyl]methyl]-1H-pyridazine-3,6-dione is Cc1cc(Cn2[nH]c(=O)ccc2=O)c(C)cc1Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of 2-[[4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-2,5-dimethylphenyl]methyl]-1H-pyridazine-3,6-dione?
The InChIKey is GJSWADHPGSGBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-11-7-14(10-22-18(26)6-4-16(24)20-22)12(2)8-13(11)9-21-17(25)5-3-15(23)19-21/h3-8H,9-10H2,1-2H3,(H,19,23)(H,20,24).
What are the key properties of 2-[[4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-2,5-dimethylphenyl]methyl]-1H-pyridazine-3,6-dione?
2-[[4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-2,5-dimethylphenyl]methyl]-1H-pyridazine-3,6-dione has a molecular weight of 354.37 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-2,5-dimethylphenyl]methyl]-1H-pyridazine-3,6-dione is sourced from PubChem (CID 3495098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).