methyl 6-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]hexanoate

C12H19N3O4 — CID 43404594

IUPACmethyl 6-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)C1=NNC(=O)CC1
InChIInChI=1S/C12H19N3O4/c1-19-11(17)5-3-2-4-8-13-12(18)9-6-7-10(16)15-14-9/h2-8H2,1H3,(H,13,18)(H,15,16)
InChIKeyKESTWMHOZPUPSL-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.10
Rot. Bonds7

About methyl 6-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]hexanoate

methyl 6-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]hexanoate (PubChem CID 43404594) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is methyl 6-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]hexanoate
PubChem CID43404594
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Namemethyl 6-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)C1=NNC(=O)CC1
InChIInChI=1S/C12H19N3O4/c1-19-11(17)5-3-2-4-8-13-12(18)9-6-7-10(16)15-14-9/h2-8H2,1H3,(H,13,18)(H,15,16)
InChIKeyKESTWMHOZPUPSL-UHFFFAOYSA-N
XLogP0.10
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]hexanoate?
The IUPAC name of methyl 6-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]hexanoate (CID 43404594) is methyl 6-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]hexanoate?
The canonical SMILES for methyl 6-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]hexanoate is COC(=O)CCCCCNC(=O)C1=NNC(=O)CC1.
What is the InChIKey of methyl 6-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]hexanoate?
The InChIKey is KESTWMHOZPUPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-19-11(17)5-3-2-4-8-13-12(18)9-6-7-10(16)15-14-9/h2-8H2,1H3,(H,13,18)(H,15,16).
What are the key properties of methyl 6-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]hexanoate?
methyl 6-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]hexanoate has a molecular weight of 269.30 g/mol, XLogP of 0.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]hexanoate is sourced from PubChem (CID 43404594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).