2-[(3-amino-2-methylphenyl)methyl]-1H-pyridazine-3,6-dione

C12H13N3O2 — CID 43509204

IUPAC2-[(3-amino-2-methylphenyl)methyl]-1H-pyridazine-3,6-dione
SMILESCc1c(N)cccc1Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C12H13N3O2/c1-8-9(3-2-4-10(8)13)7-15-12(17)6-5-11(16)14-15/h2-6H,7,13H2,1H3,(H,14,16)
InChIKeyQVVLGLKAGYUNBE-UHFFFAOYSA-N
MW231.26 g/mol
LogP0.48
Rot. Bonds2

About 2-[(3-amino-2-methylphenyl)methyl]-1H-pyridazine-3,6-dione

2-[(3-amino-2-methylphenyl)methyl]-1H-pyridazine-3,6-dione (PubChem CID 43509204) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is 2-[(3-amino-2-methylphenyl)methyl]-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-[(3-amino-2-methylphenyl)methyl]-1H-pyridazine-3,6-dione
PubChem CID43509204
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name2-[(3-amino-2-methylphenyl)methyl]-1H-pyridazine-3,6-dione
SMILESCc1c(N)cccc1Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C12H13N3O2/c1-8-9(3-2-4-10(8)13)7-15-12(17)6-5-11(16)14-15/h2-6H,7,13H2,1H3,(H,14,16)
InChIKeyQVVLGLKAGYUNBE-UHFFFAOYSA-N
XLogP0.48
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2-methylphenyl)methyl]-1H-pyridazine-3,6-dione?
The IUPAC name of 2-[(3-amino-2-methylphenyl)methyl]-1H-pyridazine-3,6-dione (CID 43509204) is 2-[(3-amino-2-methylphenyl)methyl]-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-[(3-amino-2-methylphenyl)methyl]-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-[(3-amino-2-methylphenyl)methyl]-1H-pyridazine-3,6-dione is Cc1c(N)cccc1Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of 2-[(3-amino-2-methylphenyl)methyl]-1H-pyridazine-3,6-dione?
The InChIKey is QVVLGLKAGYUNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-8-9(3-2-4-10(8)13)7-15-12(17)6-5-11(16)14-15/h2-6H,7,13H2,1H3,(H,14,16).
What are the key properties of 2-[(3-amino-2-methylphenyl)methyl]-1H-pyridazine-3,6-dione?
2-[(3-amino-2-methylphenyl)methyl]-1H-pyridazine-3,6-dione has a molecular weight of 231.26 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2-methylphenyl)methyl]-1H-pyridazine-3,6-dione is sourced from PubChem (CID 43509204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).