(E)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid

C12H17N3O4 — CID 114393955

IUPAC(E)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid
SMILESCOCCN(C)c1cnn(C/C=C/C(=O)O)c(=O)c1
InChIInChI=1S/C12H17N3O4/c1-14(6-7-19-2)10-8-11(16)15(13-9-10)5-3-4-12(17)18/h3-4,8-9H,5-7H2,1-2H3,(H,17,18)/b4-3+
InChIKeyVBAHPPSQOMBMNH-ONEGZZNKSA-N
MW267.29 g/mol
LogP-0.03
Rot. Bonds7

About (E)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid

(E)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid (PubChem CID 114393955) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is (E)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid
PubChem CID114393955
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name(E)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid
SMILESCOCCN(C)c1cnn(C/C=C/C(=O)O)c(=O)c1
InChIInChI=1S/C12H17N3O4/c1-14(6-7-19-2)10-8-11(16)15(13-9-10)5-3-4-12(17)18/h3-4,8-9H,5-7H2,1-2H3,(H,17,18)/b4-3+
InChIKeyVBAHPPSQOMBMNH-ONEGZZNKSA-N
XLogP-0.03
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (E)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid?
The IUPAC name of (E)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid (CID 114393955) is (E)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid?
The canonical SMILES for (E)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid is COCCN(C)c1cnn(C/C=C/C(=O)O)c(=O)c1.
What is the InChIKey of (E)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid?
The InChIKey is VBAHPPSQOMBMNH-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-14(6-7-19-2)10-8-11(16)15(13-9-10)5-3-4-12(17)18/h3-4,8-9H,5-7H2,1-2H3,(H,17,18)/b4-3+.
What are the key properties of (E)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid?
(E)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid has a molecular weight of 267.29 g/mol, XLogP of -0.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid is sourced from PubChem (CID 114393955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).