4,5-diamino-2-benzylpyridazin-3-one

C11H12N4O — CID 820673

IUPAC4,5-diamino-2-benzylpyridazin-3-one
SMILESNc1cnn(Cc2ccccc2)c(=O)c1N
InChIInChI=1S/C11H12N4O/c12-9-6-14-15(11(16)10(9)13)7-8-4-2-1-3-5-8/h1-6H,7,12-13H2
InChIKeyPCADBJVWQISDKK-UHFFFAOYSA-N
MW216.24 g/mol
LogP0.46
Rot. Bonds2

About 4,5-diamino-2-benzylpyridazin-3-one

4,5-diamino-2-benzylpyridazin-3-one (PubChem CID 820673) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is 4,5-diamino-2-benzylpyridazin-3-one.

Molecular Properties

Compound Name4,5-diamino-2-benzylpyridazin-3-one
PubChem CID820673
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name4,5-diamino-2-benzylpyridazin-3-one
SMILESNc1cnn(Cc2ccccc2)c(=O)c1N
InChIInChI=1S/C11H12N4O/c12-9-6-14-15(11(16)10(9)13)7-8-4-2-1-3-5-8/h1-6H,7,12-13H2
InChIKeyPCADBJVWQISDKK-UHFFFAOYSA-N
XLogP0.46
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-diamino-2-benzylpyridazin-3-one?
The IUPAC name of 4,5-diamino-2-benzylpyridazin-3-one (CID 820673) is 4,5-diamino-2-benzylpyridazin-3-one.
What is the SMILES notation for 4,5-diamino-2-benzylpyridazin-3-one?
The canonical SMILES for 4,5-diamino-2-benzylpyridazin-3-one is Nc1cnn(Cc2ccccc2)c(=O)c1N.
What is the InChIKey of 4,5-diamino-2-benzylpyridazin-3-one?
The InChIKey is PCADBJVWQISDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O/c12-9-6-14-15(11(16)10(9)13)7-8-4-2-1-3-5-8/h1-6H,7,12-13H2.
What are the key properties of 4,5-diamino-2-benzylpyridazin-3-one?
4,5-diamino-2-benzylpyridazin-3-one has a molecular weight of 216.24 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diamino-2-benzylpyridazin-3-one is sourced from PubChem (CID 820673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).