6-isocyanophthalazine

C9H5N3 — CID 21138698

IUPAC6-isocyanophthalazine
SMILES[C-]#[N+]c1ccc2cnncc2c1
InChIInChI=1S/C9H5N3/c1-10-9-3-2-7-5-11-12-6-8(7)4-9/h2-6H
InChIKeyHVQRNPHHQKZQOM-UHFFFAOYSA-N
MW155.16 g/mol
LogP2.18
Rot. Bonds

About 6-isocyanophthalazine

6-isocyanophthalazine (PubChem CID 21138698) has the molecular formula C9H5N3 and a molecular weight of 155.16 g/mol. Its IUPAC name is 6-isocyanophthalazine.

Molecular Properties

Compound Name6-isocyanophthalazine
PubChem CID21138698
Molecular FormulaC9H5N3
Molecular Weight155.16 g/mol
Exact Mass155.05
IUPAC Name6-isocyanophthalazine
SMILES[C-]#[N+]c1ccc2cnncc2c1
InChIInChI=1S/C9H5N3/c1-10-9-3-2-7-5-11-12-6-8(7)4-9/h2-6H
InChIKeyHVQRNPHHQKZQOM-UHFFFAOYSA-N
XLogP2.18
TPSA30.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-isocyanophthalazine?
The IUPAC name of 6-isocyanophthalazine (CID 21138698) is 6-isocyanophthalazine.
What is the SMILES notation for 6-isocyanophthalazine?
The canonical SMILES for 6-isocyanophthalazine is [C-]#[N+]c1ccc2cnncc2c1.
What is the InChIKey of 6-isocyanophthalazine?
The InChIKey is HVQRNPHHQKZQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3/c1-10-9-3-2-7-5-11-12-6-8(7)4-9/h2-6H.
What are the key properties of 6-isocyanophthalazine?
6-isocyanophthalazine has a molecular weight of 155.16 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyanophthalazine is sourced from PubChem (CID 21138698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).