2-[1-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]cyclopropyl]acetic acid

C12H16N2O4 — CID 65496549

IUPAC2-[1-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]cyclopropyl]acetic acid
SMILESCc1c(C)c(=O)n(CC2(CC(=O)O)CC2)[nH]c1=O
InChIInChI=1S/C12H16N2O4/c1-7-8(2)11(18)14(13-10(7)17)6-12(3-4-12)5-9(15)16/h3-6H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyOZLSWZGBANEKRI-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.41
Rot. Bonds4

About 2-[1-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]cyclopropyl]acetic acid

2-[1-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]cyclopropyl]acetic acid (PubChem CID 65496549) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[1-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]cyclopropyl]acetic acid
PubChem CID65496549
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-[1-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]cyclopropyl]acetic acid
SMILESCc1c(C)c(=O)n(CC2(CC(=O)O)CC2)[nH]c1=O
InChIInChI=1S/C12H16N2O4/c1-7-8(2)11(18)14(13-10(7)17)6-12(3-4-12)5-9(15)16/h3-6H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyOZLSWZGBANEKRI-UHFFFAOYSA-N
XLogP0.41
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]cyclopropyl]acetic acid (CID 65496549) is 2-[1-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]cyclopropyl]acetic acid is Cc1c(C)c(=O)n(CC2(CC(=O)O)CC2)[nH]c1=O.
What is the InChIKey of 2-[1-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]cyclopropyl]acetic acid?
The InChIKey is OZLSWZGBANEKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-7-8(2)11(18)14(13-10(7)17)6-12(3-4-12)5-9(15)16/h3-6H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 2-[1-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]cyclopropyl]acetic acid?
2-[1-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]cyclopropyl]acetic acid has a molecular weight of 252.27 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65496549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).