6-chloro-4-ethoxy-2-propylphthalazin-1-one

C13H15ClN2O2 — CID 59987100

IUPAC6-chloro-4-ethoxy-2-propylphthalazin-1-one
SMILESCCCn1nc(OCC)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C13H15ClN2O2/c1-3-7-16-13(17)10-6-5-9(14)8-11(10)12(15-16)18-4-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyRONAKRIJQVOJMA-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.86
Rot. Bonds4

About 6-chloro-4-ethoxy-2-propylphthalazin-1-one

6-chloro-4-ethoxy-2-propylphthalazin-1-one (PubChem CID 59987100) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 6-chloro-4-ethoxy-2-propylphthalazin-1-one.

Molecular Properties

Compound Name6-chloro-4-ethoxy-2-propylphthalazin-1-one
PubChem CID59987100
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name6-chloro-4-ethoxy-2-propylphthalazin-1-one
SMILESCCCn1nc(OCC)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C13H15ClN2O2/c1-3-7-16-13(17)10-6-5-9(14)8-11(10)12(15-16)18-4-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyRONAKRIJQVOJMA-UHFFFAOYSA-N
XLogP2.86
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-ethoxy-2-propylphthalazin-1-one?
The IUPAC name of 6-chloro-4-ethoxy-2-propylphthalazin-1-one (CID 59987100) is 6-chloro-4-ethoxy-2-propylphthalazin-1-one.
What is the SMILES notation for 6-chloro-4-ethoxy-2-propylphthalazin-1-one?
The canonical SMILES for 6-chloro-4-ethoxy-2-propylphthalazin-1-one is CCCn1nc(OCC)c2cc(Cl)ccc2c1=O.
What is the InChIKey of 6-chloro-4-ethoxy-2-propylphthalazin-1-one?
The InChIKey is RONAKRIJQVOJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-3-7-16-13(17)10-6-5-9(14)8-11(10)12(15-16)18-4-2/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 6-chloro-4-ethoxy-2-propylphthalazin-1-one?
6-chloro-4-ethoxy-2-propylphthalazin-1-one has a molecular weight of 266.73 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-ethoxy-2-propylphthalazin-1-one is sourced from PubChem (CID 59987100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).