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

C11H8Cl2N2O4 — CID 18122308

IUPACmethyl 3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1Cn1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C11H8Cl2N2O4/c1-18-11(17)9-6(2-3-19-9)5-15-10(16)8(13)7(12)4-14-15/h2-4H,5H2,1H3
InChIKeyYIHZDDNGCZKZTH-UHFFFAOYSA-N
MW303.10 g/mol
LogP1.98
Rot. Bonds3

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

methyl 3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]furan-2-carboxylate (PubChem CID 18122308) has the molecular formula C11H8Cl2N2O4 and a molecular weight of 303.10 g/mol. Its IUPAC name is methyl 3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]furan-2-carboxylate
PubChem CID18122308
Molecular FormulaC11H8Cl2N2O4
Molecular Weight303.10 g/mol
Exact Mass301.99
IUPAC Namemethyl 3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1Cn1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C11H8Cl2N2O4/c1-18-11(17)9-6(2-3-19-9)5-15-10(16)8(13)7(12)4-14-15/h2-4H,5H2,1H3
InChIKeyYIHZDDNGCZKZTH-UHFFFAOYSA-N
XLogP1.98
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.10
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]furan-2-carboxylate (CID 18122308) is methyl 3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]furan-2-carboxylate is COC(=O)c1occc1Cn1ncc(Cl)c(Cl)c1=O.
What is the InChIKey of methyl 3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]furan-2-carboxylate?
The InChIKey is YIHZDDNGCZKZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N2O4/c1-18-11(17)9-6(2-3-19-9)5-15-10(16)8(13)7(12)4-14-15/h2-4H,5H2,1H3.
What are the key properties of methyl 3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]furan-2-carboxylate?
methyl 3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]furan-2-carboxylate has a molecular weight of 303.10 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]furan-2-carboxylate is sourced from PubChem (CID 18122308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).