ethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-3-oxobutanoate

C12H17N3O4 — CID 114396058

IUPACethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cn1ncc(N(C)C)cc1=O
InChIInChI=1S/C12H17N3O4/c1-4-19-12(18)6-10(16)8-15-11(17)5-9(7-13-15)14(2)3/h5,7H,4,6,8H2,1-3H3
InChIKeyBXJOLUWDOAZXQK-UHFFFAOYSA-N
MW267.28 g/mol
LogP-0.17
Rot. Bonds6

About ethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-3-oxobutanoate

ethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-3-oxobutanoate (PubChem CID 114396058) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is ethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-3-oxobutanoate
PubChem CID114396058
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Nameethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cn1ncc(N(C)C)cc1=O
InChIInChI=1S/C12H17N3O4/c1-4-19-12(18)6-10(16)8-15-11(17)5-9(7-13-15)14(2)3/h5,7H,4,6,8H2,1-3H3
InChIKeyBXJOLUWDOAZXQK-UHFFFAOYSA-N
XLogP-0.17
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-3-oxobutanoate (CID 114396058) is ethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-3-oxobutanoate is CCOC(=O)CC(=O)Cn1ncc(N(C)C)cc1=O.
What is the InChIKey of ethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-3-oxobutanoate?
The InChIKey is BXJOLUWDOAZXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-4-19-12(18)6-10(16)8-15-11(17)5-9(7-13-15)14(2)3/h5,7H,4,6,8H2,1-3H3.
What are the key properties of ethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-3-oxobutanoate?
ethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-3-oxobutanoate has a molecular weight of 267.28 g/mol, XLogP of -0.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-3-oxobutanoate is sourced from PubChem (CID 114396058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).