6-(4-oxo-3H-phthalazin-1-yl)-4H-1,4-benzoxazin-3-one

C16H11N3O3 — CID 1472681

IUPAC6-(4-oxo-3H-phthalazin-1-yl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3n[nH]c(=O)c4ccccc34)cc2N1
InChIInChI=1S/C16H11N3O3/c20-14-8-22-13-6-5-9(7-12(13)17-14)15-10-3-1-2-4-11(10)16(21)19-18-15/h1-7H,8H2,(H,17,20)(H,19,21)
InChIKeyAFSGHGHBHNFUDB-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.92
Rot. Bonds1

About 6-(4-oxo-3H-phthalazin-1-yl)-4H-1,4-benzoxazin-3-one

6-(4-oxo-3H-phthalazin-1-yl)-4H-1,4-benzoxazin-3-one (PubChem CID 1472681) has the molecular formula C16H11N3O3 and a molecular weight of 293.28 g/mol. Its IUPAC name is 6-(4-oxo-3H-phthalazin-1-yl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(4-oxo-3H-phthalazin-1-yl)-4H-1,4-benzoxazin-3-one
PubChem CID1472681
Molecular FormulaC16H11N3O3
Molecular Weight293.28 g/mol
Exact Mass293.08
IUPAC Name6-(4-oxo-3H-phthalazin-1-yl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3n[nH]c(=O)c4ccccc34)cc2N1
InChIInChI=1S/C16H11N3O3/c20-14-8-22-13-6-5-9(7-12(13)17-14)15-10-3-1-2-4-11(10)16(21)19-18-15/h1-7H,8H2,(H,17,20)(H,19,21)
InChIKeyAFSGHGHBHNFUDB-UHFFFAOYSA-N
XLogP1.92
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-oxo-3H-phthalazin-1-yl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(4-oxo-3H-phthalazin-1-yl)-4H-1,4-benzoxazin-3-one (CID 1472681) is 6-(4-oxo-3H-phthalazin-1-yl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(4-oxo-3H-phthalazin-1-yl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(4-oxo-3H-phthalazin-1-yl)-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3n[nH]c(=O)c4ccccc34)cc2N1.
What is the InChIKey of 6-(4-oxo-3H-phthalazin-1-yl)-4H-1,4-benzoxazin-3-one?
The InChIKey is AFSGHGHBHNFUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O3/c20-14-8-22-13-6-5-9(7-12(13)17-14)15-10-3-1-2-4-11(10)16(21)19-18-15/h1-7H,8H2,(H,17,20)(H,19,21).
What are the key properties of 6-(4-oxo-3H-phthalazin-1-yl)-4H-1,4-benzoxazin-3-one?
6-(4-oxo-3H-phthalazin-1-yl)-4H-1,4-benzoxazin-3-one has a molecular weight of 293.28 g/mol, XLogP of 1.92, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-oxo-3H-phthalazin-1-yl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 1472681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).