6-[[1-(cyanomethyl)cyclopropyl]methyl]-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid

C13H12N4O4 — CID 65495456

IUPAC6-[[1-(cyanomethyl)cyclopropyl]methyl]-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid
SMILESCc1onc2c(=O)n(CC3(CC#N)CC3)nc(C(=O)O)c12
InChIInChI=1S/C13H12N4O4/c1-7-8-9(16-21-7)11(18)17(15-10(8)12(19)20)6-13(2-3-13)4-5-14/h2-4,6H2,1H3,(H,19,20)
InChIKeyNUIDRZOCAGKMSY-UHFFFAOYSA-N
MW288.26 g/mol
LogP1.09
Rot. Bonds4

About 6-[[1-(cyanomethyl)cyclopropyl]methyl]-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid

6-[[1-(cyanomethyl)cyclopropyl]methyl]-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid (PubChem CID 65495456) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is 6-[[1-(cyanomethyl)cyclopropyl]methyl]-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name6-[[1-(cyanomethyl)cyclopropyl]methyl]-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid
PubChem CID65495456
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC Name6-[[1-(cyanomethyl)cyclopropyl]methyl]-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid
SMILESCc1onc2c(=O)n(CC3(CC#N)CC3)nc(C(=O)O)c12
InChIInChI=1S/C13H12N4O4/c1-7-8-9(16-21-7)11(18)17(15-10(8)12(19)20)6-13(2-3-13)4-5-14/h2-4,6H2,1H3,(H,19,20)
InChIKeyNUIDRZOCAGKMSY-UHFFFAOYSA-N
XLogP1.09
TPSA122.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-(cyanomethyl)cyclopropyl]methyl]-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid?
The IUPAC name of 6-[[1-(cyanomethyl)cyclopropyl]methyl]-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid (CID 65495456) is 6-[[1-(cyanomethyl)cyclopropyl]methyl]-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid.
What is the SMILES notation for 6-[[1-(cyanomethyl)cyclopropyl]methyl]-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid?
The canonical SMILES for 6-[[1-(cyanomethyl)cyclopropyl]methyl]-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid is Cc1onc2c(=O)n(CC3(CC#N)CC3)nc(C(=O)O)c12.
What is the InChIKey of 6-[[1-(cyanomethyl)cyclopropyl]methyl]-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid?
The InChIKey is NUIDRZOCAGKMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4/c1-7-8-9(16-21-7)11(18)17(15-10(8)12(19)20)6-13(2-3-13)4-5-14/h2-4,6H2,1H3,(H,19,20).
What are the key properties of 6-[[1-(cyanomethyl)cyclopropyl]methyl]-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid?
6-[[1-(cyanomethyl)cyclopropyl]methyl]-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid has a molecular weight of 288.26 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(cyanomethyl)cyclopropyl]methyl]-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid is sourced from PubChem (CID 65495456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).