7-chloro-3,3-dimethyl-5-(6-oxo-3H-pyridazin-3-yl)-1H-indol-2-one

C14H12ClN3O2 — CID 172643557

IUPAC7-chloro-3,3-dimethyl-5-(6-oxo-3H-pyridazin-3-yl)-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2c(Cl)cc(C3C=CC(=O)N=N3)cc21
InChIInChI=1S/C14H12ClN3O2/c1-14(2)8-5-7(10-3-4-11(19)18-17-10)6-9(15)12(8)16-13(14)20/h3-6,10H,1-2H3,(H,16,20)
InChIKeyXBYRLJVKFFEIBJ-UHFFFAOYSA-N
MW289.72 g/mol
LogP3.16
Rot. Bonds1

About 7-chloro-3,3-dimethyl-5-(6-oxo-3H-pyridazin-3-yl)-1H-indol-2-one

7-chloro-3,3-dimethyl-5-(6-oxo-3H-pyridazin-3-yl)-1H-indol-2-one (PubChem CID 172643557) has the molecular formula C14H12ClN3O2 and a molecular weight of 289.72 g/mol. Its IUPAC name is 7-chloro-3,3-dimethyl-5-(6-oxo-3H-pyridazin-3-yl)-1H-indol-2-one.

Molecular Properties

Compound Name7-chloro-3,3-dimethyl-5-(6-oxo-3H-pyridazin-3-yl)-1H-indol-2-one
PubChem CID172643557
Molecular FormulaC14H12ClN3O2
Molecular Weight289.72 g/mol
Exact Mass289.06
IUPAC Name7-chloro-3,3-dimethyl-5-(6-oxo-3H-pyridazin-3-yl)-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2c(Cl)cc(C3C=CC(=O)N=N3)cc21
InChIInChI=1S/C14H12ClN3O2/c1-14(2)8-5-7(10-3-4-11(19)18-17-10)6-9(15)12(8)16-13(14)20/h3-6,10H,1-2H3,(H,16,20)
InChIKeyXBYRLJVKFFEIBJ-UHFFFAOYSA-N
XLogP3.16
TPSA70.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3,3-dimethyl-5-(6-oxo-3H-pyridazin-3-yl)-1H-indol-2-one?
The IUPAC name of 7-chloro-3,3-dimethyl-5-(6-oxo-3H-pyridazin-3-yl)-1H-indol-2-one (CID 172643557) is 7-chloro-3,3-dimethyl-5-(6-oxo-3H-pyridazin-3-yl)-1H-indol-2-one.
What is the SMILES notation for 7-chloro-3,3-dimethyl-5-(6-oxo-3H-pyridazin-3-yl)-1H-indol-2-one?
The canonical SMILES for 7-chloro-3,3-dimethyl-5-(6-oxo-3H-pyridazin-3-yl)-1H-indol-2-one is CC1(C)C(=O)Nc2c(Cl)cc(C3C=CC(=O)N=N3)cc21.
What is the InChIKey of 7-chloro-3,3-dimethyl-5-(6-oxo-3H-pyridazin-3-yl)-1H-indol-2-one?
The InChIKey is XBYRLJVKFFEIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2/c1-14(2)8-5-7(10-3-4-11(19)18-17-10)6-9(15)12(8)16-13(14)20/h3-6,10H,1-2H3,(H,16,20).
What are the key properties of 7-chloro-3,3-dimethyl-5-(6-oxo-3H-pyridazin-3-yl)-1H-indol-2-one?
7-chloro-3,3-dimethyl-5-(6-oxo-3H-pyridazin-3-yl)-1H-indol-2-one has a molecular weight of 289.72 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3,3-dimethyl-5-(6-oxo-3H-pyridazin-3-yl)-1H-indol-2-one is sourced from PubChem (CID 172643557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).