7-amino-2-hexylphthalazin-1-one

C14H19N3O — CID 71570455

IUPAC7-amino-2-hexylphthalazin-1-one
SMILESCCCCCCn1ncc2ccc(N)cc2c1=O
InChIInChI=1S/C14H19N3O/c1-2-3-4-5-8-17-14(18)13-9-12(15)7-6-11(13)10-16-17/h6-7,9-10H,2-5,8,15H2,1H3
InChIKeyUASQVHJDQVRIQR-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.56
Rot. Bonds5

About 7-amino-2-hexylphthalazin-1-one

7-amino-2-hexylphthalazin-1-one (PubChem CID 71570455) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 7-amino-2-hexylphthalazin-1-one.

Molecular Properties

Compound Name7-amino-2-hexylphthalazin-1-one
PubChem CID71570455
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name7-amino-2-hexylphthalazin-1-one
SMILESCCCCCCn1ncc2ccc(N)cc2c1=O
InChIInChI=1S/C14H19N3O/c1-2-3-4-5-8-17-14(18)13-9-12(15)7-6-11(13)10-16-17/h6-7,9-10H,2-5,8,15H2,1H3
InChIKeyUASQVHJDQVRIQR-UHFFFAOYSA-N
XLogP2.56
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-2-hexylphthalazin-1-one?
The IUPAC name of 7-amino-2-hexylphthalazin-1-one (CID 71570455) is 7-amino-2-hexylphthalazin-1-one.
What is the SMILES notation for 7-amino-2-hexylphthalazin-1-one?
The canonical SMILES for 7-amino-2-hexylphthalazin-1-one is CCCCCCn1ncc2ccc(N)cc2c1=O.
What is the InChIKey of 7-amino-2-hexylphthalazin-1-one?
The InChIKey is UASQVHJDQVRIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-2-3-4-5-8-17-14(18)13-9-12(15)7-6-11(13)10-16-17/h6-7,9-10H,2-5,8,15H2,1H3.
What are the key properties of 7-amino-2-hexylphthalazin-1-one?
7-amino-2-hexylphthalazin-1-one has a molecular weight of 245.33 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-hexylphthalazin-1-one is sourced from PubChem (CID 71570455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).