N-(1,3-benzodioxol-5-yl)-4-oxo-3H-phthalazine-1-carboxamide

C16H11N3O4 — CID 756038

IUPACN-(1,3-benzodioxol-5-yl)-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C16H11N3O4/c20-15-11-4-2-1-3-10(11)14(18-19-15)16(21)17-9-5-6-12-13(7-9)23-8-22-12/h1-7H,8H2,(H,17,21)(H,19,20)
InChIKeyCOHPYRNMYRVVST-UHFFFAOYSA-N
MW309.28 g/mol
LogP1.90
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-4-oxo-3H-phthalazine-1-carboxamide

N-(1,3-benzodioxol-5-yl)-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 756038) has the molecular formula C16H11N3O4 and a molecular weight of 309.28 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID756038
Molecular FormulaC16H11N3O4
Molecular Weight309.28 g/mol
Exact Mass309.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C16H11N3O4/c20-15-11-4-2-1-3-10(11)14(18-19-15)16(21)17-9-5-6-12-13(7-9)23-8-22-12/h1-7H,8H2,(H,17,21)(H,19,20)
InChIKeyCOHPYRNMYRVVST-UHFFFAOYSA-N
XLogP1.90
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-oxo-3H-phthalazine-1-carboxamide (CID 756038) is N-(1,3-benzodioxol-5-yl)-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-oxo-3H-phthalazine-1-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is COHPYRNMYRVVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O4/c20-15-11-4-2-1-3-10(11)14(18-19-15)16(21)17-9-5-6-12-13(7-9)23-8-22-12/h1-7H,8H2,(H,17,21)(H,19,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-oxo-3H-phthalazine-1-carboxamide?
N-(1,3-benzodioxol-5-yl)-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 309.28 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 756038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).