4-(1,3-benzodioxol-5-ylmethyl)-2-methylphthalazin-1-one

C17H14N2O3 — CID 15959084

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-2-methylphthalazin-1-one
SMILESCn1nc(Cc2ccc3c(c2)OCO3)c2ccccc2c1=O
InChIInChI=1S/C17H14N2O3/c1-19-17(20)13-5-3-2-4-12(13)14(18-19)8-11-6-7-15-16(9-11)22-10-21-15/h2-7,9H,8,10H2,1H3
InChIKeyJGSJWUROTYERJN-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.25
Rot. Bonds2

About 4-(1,3-benzodioxol-5-ylmethyl)-2-methylphthalazin-1-one

4-(1,3-benzodioxol-5-ylmethyl)-2-methylphthalazin-1-one (PubChem CID 15959084) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-2-methylphthalazin-1-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-2-methylphthalazin-1-one
PubChem CID15959084
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-2-methylphthalazin-1-one
SMILESCn1nc(Cc2ccc3c(c2)OCO3)c2ccccc2c1=O
InChIInChI=1S/C17H14N2O3/c1-19-17(20)13-5-3-2-4-12(13)14(18-19)8-11-6-7-15-16(9-11)22-10-21-15/h2-7,9H,8,10H2,1H3
InChIKeyJGSJWUROTYERJN-UHFFFAOYSA-N
XLogP2.25
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-2-methylphthalazin-1-one?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-2-methylphthalazin-1-one (CID 15959084) is 4-(1,3-benzodioxol-5-ylmethyl)-2-methylphthalazin-1-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-2-methylphthalazin-1-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-2-methylphthalazin-1-one is Cn1nc(Cc2ccc3c(c2)OCO3)c2ccccc2c1=O.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-2-methylphthalazin-1-one?
The InChIKey is JGSJWUROTYERJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-19-17(20)13-5-3-2-4-12(13)14(18-19)8-11-6-7-15-16(9-11)22-10-21-15/h2-7,9H,8,10H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-2-methylphthalazin-1-one?
4-(1,3-benzodioxol-5-ylmethyl)-2-methylphthalazin-1-one has a molecular weight of 294.31 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-2-methylphthalazin-1-one is sourced from PubChem (CID 15959084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).