6-(4-aminobut-1-enyl)-2H-phthalazin-1-one

C12H13N3O — CID 170487643

IUPAC6-(4-aminobut-1-enyl)-2H-phthalazin-1-one
SMILESNCCC=Cc1ccc2c(=O)[nH]ncc2c1
InChIInChI=1S/C12H13N3O/c13-6-2-1-3-9-4-5-11-10(7-9)8-14-15-12(11)16/h1,3-5,7-8H,2,6,13H2,(H,15,16)
InChIKeyYKEVRLFQFSOIBQ-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.29
Rot. Bonds3

About 6-(4-aminobut-1-enyl)-2H-phthalazin-1-one

6-(4-aminobut-1-enyl)-2H-phthalazin-1-one (PubChem CID 170487643) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 6-(4-aminobut-1-enyl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name6-(4-aminobut-1-enyl)-2H-phthalazin-1-one
PubChem CID170487643
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name6-(4-aminobut-1-enyl)-2H-phthalazin-1-one
SMILESNCCC=Cc1ccc2c(=O)[nH]ncc2c1
InChIInChI=1S/C12H13N3O/c13-6-2-1-3-9-4-5-11-10(7-9)8-14-15-12(11)16/h1,3-5,7-8H,2,6,13H2,(H,15,16)
InChIKeyYKEVRLFQFSOIBQ-UHFFFAOYSA-N
XLogP1.29
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-aminobut-1-enyl)-2H-phthalazin-1-one?
The IUPAC name of 6-(4-aminobut-1-enyl)-2H-phthalazin-1-one (CID 170487643) is 6-(4-aminobut-1-enyl)-2H-phthalazin-1-one.
What is the SMILES notation for 6-(4-aminobut-1-enyl)-2H-phthalazin-1-one?
The canonical SMILES for 6-(4-aminobut-1-enyl)-2H-phthalazin-1-one is NCCC=Cc1ccc2c(=O)[nH]ncc2c1.
What is the InChIKey of 6-(4-aminobut-1-enyl)-2H-phthalazin-1-one?
The InChIKey is YKEVRLFQFSOIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c13-6-2-1-3-9-4-5-11-10(7-9)8-14-15-12(11)16/h1,3-5,7-8H,2,6,13H2,(H,15,16).
What are the key properties of 6-(4-aminobut-1-enyl)-2H-phthalazin-1-one?
6-(4-aminobut-1-enyl)-2H-phthalazin-1-one has a molecular weight of 215.26 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminobut-1-enyl)-2H-phthalazin-1-one is sourced from PubChem (CID 170487643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).