4,5-dichloro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyridazin-3-one

C14H12Cl2N2O2 — CID 114386479

IUPAC4,5-dichloro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyridazin-3-one
SMILESCc1ccc2c(c1)CC(Cn1ncc(Cl)c(Cl)c1=O)O2
InChIInChI=1S/C14H12Cl2N2O2/c1-8-2-3-12-9(4-8)5-10(20-12)7-18-14(19)13(16)11(15)6-17-18/h2-4,6,10H,5,7H2,1H3
InChIKeyOJUWONYLFKTGIY-UHFFFAOYSA-N
MW311.17 g/mol
LogP2.86
Rot. Bonds2

About 4,5-dichloro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyridazin-3-one

4,5-dichloro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyridazin-3-one (PubChem CID 114386479) has the molecular formula C14H12Cl2N2O2 and a molecular weight of 311.17 g/mol. Its IUPAC name is 4,5-dichloro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyridazin-3-one
PubChem CID114386479
Molecular FormulaC14H12Cl2N2O2
Molecular Weight311.17 g/mol
Exact Mass310.03
IUPAC Name4,5-dichloro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyridazin-3-one
SMILESCc1ccc2c(c1)CC(Cn1ncc(Cl)c(Cl)c1=O)O2
InChIInChI=1S/C14H12Cl2N2O2/c1-8-2-3-12-9(4-8)5-10(20-12)7-18-14(19)13(16)11(15)6-17-18/h2-4,6,10H,5,7H2,1H3
InChIKeyOJUWONYLFKTGIY-UHFFFAOYSA-N
XLogP2.86
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyridazin-3-one (CID 114386479) is 4,5-dichloro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyridazin-3-one is Cc1ccc2c(c1)CC(Cn1ncc(Cl)c(Cl)c1=O)O2.
What is the InChIKey of 4,5-dichloro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyridazin-3-one?
The InChIKey is OJUWONYLFKTGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O2/c1-8-2-3-12-9(4-8)5-10(20-12)7-18-14(19)13(16)11(15)6-17-18/h2-4,6,10H,5,7H2,1H3.
What are the key properties of 4,5-dichloro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyridazin-3-one?
4,5-dichloro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyridazin-3-one has a molecular weight of 311.17 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyridazin-3-one is sourced from PubChem (CID 114386479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).