2-phthalazin-1-ylguanidine

C9H9N5 — CID 12785695

IUPAC2-phthalazin-1-ylguanidine
SMILESNC(N)=Nc1nncc2ccccc12
InChIInChI=1S/C9H9N5/c10-9(11)13-8-7-4-2-1-3-6(7)5-12-14-8/h1-5H,(H4,10,11,13,14)
InChIKeyMLFJCAVQBXPTFP-UHFFFAOYSA-N
MW187.21 g/mol
LogP0.53
Rot. Bonds1

About 2-phthalazin-1-ylguanidine

2-phthalazin-1-ylguanidine (PubChem CID 12785695) has the molecular formula C9H9N5 and a molecular weight of 187.21 g/mol. Its IUPAC name is 2-phthalazin-1-ylguanidine.

Molecular Properties

Compound Name2-phthalazin-1-ylguanidine
PubChem CID12785695
Molecular FormulaC9H9N5
Molecular Weight187.21 g/mol
Exact Mass187.09
IUPAC Name2-phthalazin-1-ylguanidine
SMILESNC(N)=Nc1nncc2ccccc12
InChIInChI=1S/C9H9N5/c10-9(11)13-8-7-4-2-1-3-6(7)5-12-14-8/h1-5H,(H4,10,11,13,14)
InChIKeyMLFJCAVQBXPTFP-UHFFFAOYSA-N
XLogP0.53
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.21
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phthalazin-1-ylguanidine?
The IUPAC name of 2-phthalazin-1-ylguanidine (CID 12785695) is 2-phthalazin-1-ylguanidine.
What is the SMILES notation for 2-phthalazin-1-ylguanidine?
The canonical SMILES for 2-phthalazin-1-ylguanidine is NC(N)=Nc1nncc2ccccc12.
What is the InChIKey of 2-phthalazin-1-ylguanidine?
The InChIKey is MLFJCAVQBXPTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5/c10-9(11)13-8-7-4-2-1-3-6(7)5-12-14-8/h1-5H,(H4,10,11,13,14).
What are the key properties of 2-phthalazin-1-ylguanidine?
2-phthalazin-1-ylguanidine has a molecular weight of 187.21 g/mol, XLogP of 0.53, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phthalazin-1-ylguanidine is sourced from PubChem (CID 12785695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).