(4-methylphenyl) 2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]acetate

C14H13N3O4 — CID 110670526

IUPAC(4-methylphenyl) 2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]acetate
SMILESCc1ccc(OC(=O)CNC(=O)c2ccc(=O)[nH]n2)cc1
InChIInChI=1S/C14H13N3O4/c1-9-2-4-10(5-3-9)21-13(19)8-15-14(20)11-6-7-12(18)17-16-11/h2-7H,8H2,1H3,(H,15,20)(H,17,18)
InChIKeyHSYQGAWTSRTBHY-UHFFFAOYSA-N
MW287.28 g/mol
LogP0.41
Rot. Bonds4

About (4-methylphenyl) 2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]acetate

(4-methylphenyl) 2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]acetate (PubChem CID 110670526) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is (4-methylphenyl) 2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]acetate.

Molecular Properties

Compound Name(4-methylphenyl) 2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]acetate
PubChem CID110670526
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name(4-methylphenyl) 2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]acetate
SMILESCc1ccc(OC(=O)CNC(=O)c2ccc(=O)[nH]n2)cc1
InChIInChI=1S/C14H13N3O4/c1-9-2-4-10(5-3-9)21-13(19)8-15-14(20)11-6-7-12(18)17-16-11/h2-7H,8H2,1H3,(H,15,20)(H,17,18)
InChIKeyHSYQGAWTSRTBHY-UHFFFAOYSA-N
XLogP0.41
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]acetate?
The IUPAC name of (4-methylphenyl) 2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]acetate (CID 110670526) is (4-methylphenyl) 2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]acetate.
What is the SMILES notation for (4-methylphenyl) 2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]acetate?
The canonical SMILES for (4-methylphenyl) 2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]acetate is Cc1ccc(OC(=O)CNC(=O)c2ccc(=O)[nH]n2)cc1.
What is the InChIKey of (4-methylphenyl) 2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]acetate?
The InChIKey is HSYQGAWTSRTBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-9-2-4-10(5-3-9)21-13(19)8-15-14(20)11-6-7-12(18)17-16-11/h2-7H,8H2,1H3,(H,15,20)(H,17,18).
What are the key properties of (4-methylphenyl) 2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]acetate?
(4-methylphenyl) 2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]acetate has a molecular weight of 287.28 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]acetate is sourced from PubChem (CID 110670526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).