5-amino-3-[(2-methylphenyl)methyl]-1H-pyridazin-6-one

C12H13N3O — CID 117106648

IUPAC5-amino-3-[(2-methylphenyl)methyl]-1H-pyridazin-6-one
SMILESCc1ccccc1Cc1cc(N)c(=O)[nH]n1
InChIInChI=1S/C12H13N3O/c1-8-4-2-3-5-9(8)6-10-7-11(13)12(16)15-14-10/h2-5,7H,6H2,1H3,(H2,13,14)(H,15,16)
InChIKeyYSYIIHJBOXVHBD-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.25
Rot. Bonds2

About 5-amino-3-[(2-methylphenyl)methyl]-1H-pyridazin-6-one

5-amino-3-[(2-methylphenyl)methyl]-1H-pyridazin-6-one (PubChem CID 117106648) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 5-amino-3-[(2-methylphenyl)methyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-amino-3-[(2-methylphenyl)methyl]-1H-pyridazin-6-one
PubChem CID117106648
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name5-amino-3-[(2-methylphenyl)methyl]-1H-pyridazin-6-one
SMILESCc1ccccc1Cc1cc(N)c(=O)[nH]n1
InChIInChI=1S/C12H13N3O/c1-8-4-2-3-5-9(8)6-10-7-11(13)12(16)15-14-10/h2-5,7H,6H2,1H3,(H2,13,14)(H,15,16)
InChIKeyYSYIIHJBOXVHBD-UHFFFAOYSA-N
XLogP1.25
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[5-[(2-methylphenyl)methyl]-1H-pyrazol-3-yl]methanamine
CID 115093018
5-amino-3-(bromomethyl)-1H-pyridazin-6-one
CID 177332380
3-[(3-benzyl-4-methylphenyl)methyl]-1H-pyridazin-6-one
CID 18440180
4-chloro-2-[(2-methylphenyl)methyl]aniline
CID 105490375
2-[(2-methylphenyl)methyl]benzene-1,4-diamine
CID 59646170
2-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]aniline
CID 82469557
5-methyl-4-[(2-methylphenyl)methyl]-1,2-dihydropyrazol-3-one
CID 6920305
3-[(2-methylphenyl)methyl]aniline
CID 116925822
4-[(4-amino-2,6-dimethylphenyl)methyl]-2H-phthalazin-1-one
CID 177195970
4-hydroxy-2-[(2-methylphenyl)methyl]-1H-pyrimidin-6-one
CID 63613771
5-[(2-methylphenyl)methyl]-1,2-thiazol-4-amine
CID 112709064
3-[2-fluoro-6-methyl-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile
CID 18440004

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(2-methylphenyl)methyl]-1H-pyridazin-6-one?
The IUPAC name of 5-amino-3-[(2-methylphenyl)methyl]-1H-pyridazin-6-one (CID 117106648) is 5-amino-3-[(2-methylphenyl)methyl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-amino-3-[(2-methylphenyl)methyl]-1H-pyridazin-6-one?
The canonical SMILES for 5-amino-3-[(2-methylphenyl)methyl]-1H-pyridazin-6-one is Cc1ccccc1Cc1cc(N)c(=O)[nH]n1.
What is the InChIKey of 5-amino-3-[(2-methylphenyl)methyl]-1H-pyridazin-6-one?
The InChIKey is YSYIIHJBOXVHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-8-4-2-3-5-9(8)6-10-7-11(13)12(16)15-14-10/h2-5,7H,6H2,1H3,(H2,13,14)(H,15,16).
What are the key properties of 5-amino-3-[(2-methylphenyl)methyl]-1H-pyridazin-6-one?
5-amino-3-[(2-methylphenyl)methyl]-1H-pyridazin-6-one has a molecular weight of 215.26 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(2-methylphenyl)methyl]-1H-pyridazin-6-one is sourced from PubChem (CID 117106648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).