2-(2-amino-5-chlorophenyl)-4-methylphthalazin-1-one

C15H12ClN3O — CID 672421

IUPAC2-(2-amino-5-chlorophenyl)-4-methylphthalazin-1-one
SMILESCc1nn(-c2cc(Cl)ccc2N)c(=O)c2ccccc12
InChIInChI=1S/C15H12ClN3O/c1-9-11-4-2-3-5-12(11)15(20)19(18-9)14-8-10(16)6-7-13(14)17/h2-8H,17H2,1H3
InChIKeyLDFAYUKOEJXLIS-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.93
Rot. Bonds1

About 2-(2-amino-5-chlorophenyl)-4-methylphthalazin-1-one

2-(2-amino-5-chlorophenyl)-4-methylphthalazin-1-one (PubChem CID 672421) has the molecular formula C15H12ClN3O and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-(2-amino-5-chlorophenyl)-4-methylphthalazin-1-one.

Molecular Properties

Compound Name2-(2-amino-5-chlorophenyl)-4-methylphthalazin-1-one
PubChem CID672421
Molecular FormulaC15H12ClN3O
Molecular Weight285.73 g/mol
Exact Mass285.07
IUPAC Name2-(2-amino-5-chlorophenyl)-4-methylphthalazin-1-one
SMILESCc1nn(-c2cc(Cl)ccc2N)c(=O)c2ccccc12
InChIInChI=1S/C15H12ClN3O/c1-9-11-4-2-3-5-12(11)15(20)19(18-9)14-8-10(16)6-7-13(14)17/h2-8H,17H2,1H3
InChIKeyLDFAYUKOEJXLIS-UHFFFAOYSA-N
XLogP2.93
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-chlorophenyl)-4-methylphthalazin-1-one?
The IUPAC name of 2-(2-amino-5-chlorophenyl)-4-methylphthalazin-1-one (CID 672421) is 2-(2-amino-5-chlorophenyl)-4-methylphthalazin-1-one.
What is the SMILES notation for 2-(2-amino-5-chlorophenyl)-4-methylphthalazin-1-one?
The canonical SMILES for 2-(2-amino-5-chlorophenyl)-4-methylphthalazin-1-one is Cc1nn(-c2cc(Cl)ccc2N)c(=O)c2ccccc12.
What is the InChIKey of 2-(2-amino-5-chlorophenyl)-4-methylphthalazin-1-one?
The InChIKey is LDFAYUKOEJXLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O/c1-9-11-4-2-3-5-12(11)15(20)19(18-9)14-8-10(16)6-7-13(14)17/h2-8H,17H2,1H3.
What are the key properties of 2-(2-amino-5-chlorophenyl)-4-methylphthalazin-1-one?
2-(2-amino-5-chlorophenyl)-4-methylphthalazin-1-one has a molecular weight of 285.73 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-chlorophenyl)-4-methylphthalazin-1-one is sourced from PubChem (CID 672421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).