methyl 3-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylate

C14H13N3O4 — CID 18122583

IUPACmethyl 3-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1Cn1nc(C)c(C)c(C#N)c1=O
InChIInChI=1S/C14H13N3O4/c1-8-9(2)16-17(13(18)11(8)6-15)7-10-4-5-21-12(10)14(19)20-3/h4-5H,7H2,1-3H3
InChIKeyJJPKAGOTWVSBOD-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.16
Rot. Bonds3

About methyl 3-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylate

methyl 3-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylate (PubChem CID 18122583) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is methyl 3-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylate
PubChem CID18122583
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Namemethyl 3-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1Cn1nc(C)c(C)c(C#N)c1=O
InChIInChI=1S/C14H13N3O4/c1-8-9(2)16-17(13(18)11(8)6-15)7-10-4-5-21-12(10)14(19)20-3/h4-5H,7H2,1-3H3
InChIKeyJJPKAGOTWVSBOD-UHFFFAOYSA-N
XLogP1.16
TPSA98.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylate (CID 18122583) is methyl 3-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylate is COC(=O)c1occc1Cn1nc(C)c(C)c(C#N)c1=O.
What is the InChIKey of methyl 3-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylate?
The InChIKey is JJPKAGOTWVSBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-8-9(2)16-17(13(18)11(8)6-15)7-10-4-5-21-12(10)14(19)20-3/h4-5H,7H2,1-3H3.
What are the key properties of methyl 3-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylate?
methyl 3-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylate has a molecular weight of 287.28 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylate is sourced from PubChem (CID 18122583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).