4-[(3-amino-4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one

C15H16ClN3O — CID 69043841

IUPAC4-[(3-amino-4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESNc1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1Cl
InChIInChI=1S/C15H16ClN3O/c16-12-6-5-9(7-13(12)17)8-14-10-3-1-2-4-11(10)15(20)19-18-14/h5-7H,1-4,8,17H2,(H,19,20)
InChIKeyQEZWWSVIJUKARF-UHFFFAOYSA-N
MW289.77 g/mol
LogP2.48
Rot. Bonds2

About 4-[(3-amino-4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one

4-[(3-amino-4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (PubChem CID 69043841) has the molecular formula C15H16ClN3O and a molecular weight of 289.77 g/mol. Its IUPAC name is 4-[(3-amino-4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[(3-amino-4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
PubChem CID69043841
Molecular FormulaC15H16ClN3O
Molecular Weight289.77 g/mol
Exact Mass289.10
IUPAC Name4-[(3-amino-4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESNc1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1Cl
InChIInChI=1S/C15H16ClN3O/c16-12-6-5-9(7-13(12)17)8-14-10-3-1-2-4-11(10)15(20)19-18-14/h5-7H,1-4,8,17H2,(H,19,20)
InChIKeyQEZWWSVIJUKARF-UHFFFAOYSA-N
XLogP2.48
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The IUPAC name of 4-[(3-amino-4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (CID 69043841) is 4-[(3-amino-4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[(3-amino-4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-[(3-amino-4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is Nc1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1Cl.
What is the InChIKey of 4-[(3-amino-4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The InChIKey is QEZWWSVIJUKARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O/c16-12-6-5-9(7-13(12)17)8-14-10-3-1-2-4-11(10)15(20)19-18-14/h5-7H,1-4,8,17H2,(H,19,20).
What are the key properties of 4-[(3-amino-4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
4-[(3-amino-4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one has a molecular weight of 289.77 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is sourced from PubChem (CID 69043841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).