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

C16H12N2O3 — CID 15959112

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2ccc3c(c2)OCO3)c2ccccc12
InChIInChI=1S/C16H12N2O3/c19-16-12-4-2-1-3-11(12)13(17-18-16)7-10-5-6-14-15(8-10)21-9-20-14/h1-6,8H,7,9H2,(H,18,19)
InChIKeyQZKXNYJIDCJSOO-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.24
Rot. Bonds2

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

4-(1,3-benzodioxol-5-ylmethyl)-2H-phthalazin-1-one (PubChem CID 15959112) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-2H-phthalazin-1-one
PubChem CID15959112
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2ccc3c(c2)OCO3)c2ccccc12
InChIInChI=1S/C16H12N2O3/c19-16-12-4-2-1-3-11(12)13(17-18-16)7-10-5-6-14-15(8-10)21-9-20-14/h1-6,8H,7,9H2,(H,18,19)
InChIKeyQZKXNYJIDCJSOO-UHFFFAOYSA-N
XLogP2.24
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-2H-phthalazin-1-one?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-2H-phthalazin-1-one (CID 15959112) is 4-(1,3-benzodioxol-5-ylmethyl)-2H-phthalazin-1-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-2H-phthalazin-1-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-2H-phthalazin-1-one is O=c1[nH]nc(Cc2ccc3c(c2)OCO3)c2ccccc12.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-2H-phthalazin-1-one?
The InChIKey is QZKXNYJIDCJSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c19-16-12-4-2-1-3-11(12)13(17-18-16)7-10-5-6-14-15(8-10)21-9-20-14/h1-6,8H,7,9H2,(H,18,19).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-2H-phthalazin-1-one?
4-(1,3-benzodioxol-5-ylmethyl)-2H-phthalazin-1-one has a molecular weight of 280.28 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-2H-phthalazin-1-one is sourced from PubChem (CID 15959112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).