4-[(5-chloro-1-benzofuran-2-yl)methyl]-3-methyl-1H-pyridazin-6-one

C14H11ClN2O2 — CID 86566753

IUPAC4-[(5-chloro-1-benzofuran-2-yl)methyl]-3-methyl-1H-pyridazin-6-one
SMILESCc1n[nH]c(=O)cc1Cc1cc2cc(Cl)ccc2o1
InChIInChI=1S/C14H11ClN2O2/c1-8-9(7-14(18)17-16-8)5-12-6-10-4-11(15)2-3-13(10)19-12/h2-4,6-7H,5H2,1H3,(H,17,18)
InChIKeySJNPKHJYKRJBND-UHFFFAOYSA-N
MW274.71 g/mol
LogP3.07
Rot. Bonds2

About 4-[(5-chloro-1-benzofuran-2-yl)methyl]-3-methyl-1H-pyridazin-6-one

4-[(5-chloro-1-benzofuran-2-yl)methyl]-3-methyl-1H-pyridazin-6-one (PubChem CID 86566753) has the molecular formula C14H11ClN2O2 and a molecular weight of 274.71 g/mol. Its IUPAC name is 4-[(5-chloro-1-benzofuran-2-yl)methyl]-3-methyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[(5-chloro-1-benzofuran-2-yl)methyl]-3-methyl-1H-pyridazin-6-one
PubChem CID86566753
Molecular FormulaC14H11ClN2O2
Molecular Weight274.71 g/mol
Exact Mass274.05
IUPAC Name4-[(5-chloro-1-benzofuran-2-yl)methyl]-3-methyl-1H-pyridazin-6-one
SMILESCc1n[nH]c(=O)cc1Cc1cc2cc(Cl)ccc2o1
InChIInChI=1S/C14H11ClN2O2/c1-8-9(7-14(18)17-16-8)5-12-6-10-4-11(15)2-3-13(10)19-12/h2-4,6-7H,5H2,1H3,(H,17,18)
InChIKeySJNPKHJYKRJBND-UHFFFAOYSA-N
XLogP3.07
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1-benzofuran-2-yl)methyl]-3-methyl-1H-pyridazin-6-one?
The IUPAC name of 4-[(5-chloro-1-benzofuran-2-yl)methyl]-3-methyl-1H-pyridazin-6-one (CID 86566753) is 4-[(5-chloro-1-benzofuran-2-yl)methyl]-3-methyl-1H-pyridazin-6-one.
What is the SMILES notation for 4-[(5-chloro-1-benzofuran-2-yl)methyl]-3-methyl-1H-pyridazin-6-one?
The canonical SMILES for 4-[(5-chloro-1-benzofuran-2-yl)methyl]-3-methyl-1H-pyridazin-6-one is Cc1n[nH]c(=O)cc1Cc1cc2cc(Cl)ccc2o1.
What is the InChIKey of 4-[(5-chloro-1-benzofuran-2-yl)methyl]-3-methyl-1H-pyridazin-6-one?
The InChIKey is SJNPKHJYKRJBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O2/c1-8-9(7-14(18)17-16-8)5-12-6-10-4-11(15)2-3-13(10)19-12/h2-4,6-7H,5H2,1H3,(H,17,18).
What are the key properties of 4-[(5-chloro-1-benzofuran-2-yl)methyl]-3-methyl-1H-pyridazin-6-one?
4-[(5-chloro-1-benzofuran-2-yl)methyl]-3-methyl-1H-pyridazin-6-one has a molecular weight of 274.71 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1-benzofuran-2-yl)methyl]-3-methyl-1H-pyridazin-6-one is sourced from PubChem (CID 86566753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).