methyl 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-oxopyridazin-1-yl]propanoate

C12H14N2O5 — CID 101403449

IUPACmethyl 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-oxopyridazin-1-yl]propanoate
SMILESCOC(=O)/C=C/c1cnn(CCC(=O)OC)c(=O)c1
InChIInChI=1S/C12H14N2O5/c1-18-11(16)4-3-9-7-10(15)14(13-8-9)6-5-12(17)19-2/h3-4,7-8H,5-6H2,1-2H3/b4-3+
InChIKeyDLRCRKFJPVCCHS-ONEGZZNKSA-N
MW266.25 g/mol
LogP-0.01
Rot. Bonds5

About methyl 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-oxopyridazin-1-yl]propanoate

methyl 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-oxopyridazin-1-yl]propanoate (PubChem CID 101403449) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is methyl 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-oxopyridazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-oxopyridazin-1-yl]propanoate
PubChem CID101403449
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Namemethyl 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-oxopyridazin-1-yl]propanoate
SMILESCOC(=O)/C=C/c1cnn(CCC(=O)OC)c(=O)c1
InChIInChI=1S/C12H14N2O5/c1-18-11(16)4-3-9-7-10(15)14(13-8-9)6-5-12(17)19-2/h3-4,7-8H,5-6H2,1-2H3/b4-3+
InChIKeyDLRCRKFJPVCCHS-ONEGZZNKSA-N
XLogP-0.01
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-oxopyridazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-oxopyridazin-1-yl]propanoate (CID 101403449) is methyl 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-oxopyridazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-oxopyridazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-oxopyridazin-1-yl]propanoate is COC(=O)/C=C/c1cnn(CCC(=O)OC)c(=O)c1.
What is the InChIKey of methyl 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-oxopyridazin-1-yl]propanoate?
The InChIKey is DLRCRKFJPVCCHS-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-18-11(16)4-3-9-7-10(15)14(13-8-9)6-5-12(17)19-2/h3-4,7-8H,5-6H2,1-2H3/b4-3+.
What are the key properties of methyl 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-oxopyridazin-1-yl]propanoate?
methyl 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-oxopyridazin-1-yl]propanoate has a molecular weight of 266.25 g/mol, XLogP of -0.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-oxopyridazin-1-yl]propanoate is sourced from PubChem (CID 101403449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).