2-(3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)-2-oxoacetaldehyde

C14H10N2O4 — CID 134833236

IUPAC2-(3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)-2-oxoacetaldehyde
SMILESCC1=CC(C(=O)C=O)n2c(=O)c3ccccc3c(=O)n21
InChIInChI=1S/C14H10N2O4/c1-8-6-11(12(18)7-17)16-14(20)10-5-3-2-4-9(10)13(19)15(8)16/h2-7,11H,1H3
InChIKeyNLYPMHHRTXWQGU-UHFFFAOYSA-N
MW270.24 g/mol
LogP0.35
Rot. Bonds2

About 2-(3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)-2-oxoacetaldehyde

2-(3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)-2-oxoacetaldehyde (PubChem CID 134833236) has the molecular formula C14H10N2O4 and a molecular weight of 270.24 g/mol. Its IUPAC name is 2-(3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)-2-oxoacetaldehyde
PubChem CID134833236
Molecular FormulaC14H10N2O4
Molecular Weight270.24 g/mol
Exact Mass270.06
IUPAC Name2-(3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)-2-oxoacetaldehyde
SMILESCC1=CC(C(=O)C=O)n2c(=O)c3ccccc3c(=O)n21
InChIInChI=1S/C14H10N2O4/c1-8-6-11(12(18)7-17)16-14(20)10-5-3-2-4-9(10)13(19)15(8)16/h2-7,11H,1H3
InChIKeyNLYPMHHRTXWQGU-UHFFFAOYSA-N
XLogP0.35
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)-2-oxoacetaldehyde (CID 134833236) is 2-(3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)-2-oxoacetaldehyde is CC1=CC(C(=O)C=O)n2c(=O)c3ccccc3c(=O)n21.
What is the InChIKey of 2-(3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)-2-oxoacetaldehyde?
The InChIKey is NLYPMHHRTXWQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4/c1-8-6-11(12(18)7-17)16-14(20)10-5-3-2-4-9(10)13(19)15(8)16/h2-7,11H,1H3.
What are the key properties of 2-(3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)-2-oxoacetaldehyde?
2-(3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)-2-oxoacetaldehyde has a molecular weight of 270.24 g/mol, XLogP of 0.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 134833236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).