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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Related Compounds

2-[[4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-2,5-dimethylphenyl]methyl]-1H-pyridazine-3,6-dione
CID 3495098
3-ethyl-2-methylaniline
CID 19879636
N-(2-amino-6-methylphenyl)-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide
CID 43376201
2-[(2-aminoquinolin-3-yl)methyl]-1H-pyridazine-3,6-dione
CID 62208158
4-[(3-amino-2-methylphenyl)methyl]morpholine-3,5-dione
CID 61311743
1-[(3-amino-2-methylphenyl)methyl]-4-ethylpiperazine-2,5-dione
CID 79936349
3-[(3-amino-2-methylphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 43509213
1-[(3-amino-2-methylphenyl)methyl]quinoxalin-2-one
CID 43509212
1-[4-[(3-amino-2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 43509104
1-[(3-amino-2-methylphenyl)methyl]-3-propan-2-ylurea
CID 103110640
2-[(3-amino-5-fluorophenyl)methyl]-1H-pyridazine-3,6-dione
CID 112646274
2-(3-amino-2-methylphenyl)acetaldehyde
CID 174431818

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).