2-amino-4-methylphthalazin-1-one;4-methyl-2H-phthalazin-1-one

C18H17N5O2 — CID 67216012

IUPAC2-amino-4-methylphthalazin-1-one;4-methyl-2H-phthalazin-1-one
SMILESCc1n[nH]c(=O)c2ccccc12.Cc1nn(N)c(=O)c2ccccc12
InChIInChI=1S/C9H9N3O.C9H8N2O/c1-6-7-4-2-3-5-8(7)9(13)12(10)11-6;1-6-7-4-2-3-5-8(7)9(12)11-10-6/h2-5H,10H2,1H3;2-5H,1H3,(H,11,12)
InChIKeyLLJSMBRXNMNAQF-UHFFFAOYSA-N
MW335.37 g/mol
LogP1.65
Rot. Bonds

About 2-amino-4-methylphthalazin-1-one;4-methyl-2H-phthalazin-1-one

2-amino-4-methylphthalazin-1-one;4-methyl-2H-phthalazin-1-one (PubChem CID 67216012) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 2-amino-4-methylphthalazin-1-one;4-methyl-2H-phthalazin-1-one.

Molecular Properties

Compound Name2-amino-4-methylphthalazin-1-one;4-methyl-2H-phthalazin-1-one
PubChem CID67216012
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name2-amino-4-methylphthalazin-1-one;4-methyl-2H-phthalazin-1-one
SMILESCc1n[nH]c(=O)c2ccccc12.Cc1nn(N)c(=O)c2ccccc12
InChIInChI=1S/C9H9N3O.C9H8N2O/c1-6-7-4-2-3-5-8(7)9(13)12(10)11-6;1-6-7-4-2-3-5-8(7)9(12)11-10-6/h2-5H,10H2,1H3;2-5H,1H3,(H,11,12)
InChIKeyLLJSMBRXNMNAQF-UHFFFAOYSA-N
XLogP1.65
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylphthalazin-1-one;4-methyl-2H-phthalazin-1-one?
The IUPAC name of 2-amino-4-methylphthalazin-1-one;4-methyl-2H-phthalazin-1-one (CID 67216012) is 2-amino-4-methylphthalazin-1-one;4-methyl-2H-phthalazin-1-one.
What is the SMILES notation for 2-amino-4-methylphthalazin-1-one;4-methyl-2H-phthalazin-1-one?
The canonical SMILES for 2-amino-4-methylphthalazin-1-one;4-methyl-2H-phthalazin-1-one is Cc1n[nH]c(=O)c2ccccc12.Cc1nn(N)c(=O)c2ccccc12.
What is the InChIKey of 2-amino-4-methylphthalazin-1-one;4-methyl-2H-phthalazin-1-one?
The InChIKey is LLJSMBRXNMNAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O.C9H8N2O/c1-6-7-4-2-3-5-8(7)9(13)12(10)11-6;1-6-7-4-2-3-5-8(7)9(12)11-10-6/h2-5H,10H2,1H3;2-5H,1H3,(H,11,12).
What are the key properties of 2-amino-4-methylphthalazin-1-one;4-methyl-2H-phthalazin-1-one?
2-amino-4-methylphthalazin-1-one;4-methyl-2H-phthalazin-1-one has a molecular weight of 335.37 g/mol, XLogP of 1.65, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylphthalazin-1-one;4-methyl-2H-phthalazin-1-one is sourced from PubChem (CID 67216012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).