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

C12H17N3O4 — CID 114393967

IUPAC2-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]prop-2-enoic acid
SMILESC=C(Cn1ncc(N(C)CCOC)cc1=O)C(=O)O
InChIInChI=1S/C12H17N3O4/c1-9(12(17)18)8-15-11(16)6-10(7-13-15)14(2)4-5-19-3/h6-7H,1,4-5,8H2,2-3H3,(H,17,18)
InChIKeyDBNZIUHSKUAODH-UHFFFAOYSA-N
MW267.29 g/mol
LogP-0.03
Rot. Bonds7

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

2-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]prop-2-enoic acid (PubChem CID 114393967) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]prop-2-enoic acid
PubChem CID114393967
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name2-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]prop-2-enoic acid
SMILESC=C(Cn1ncc(N(C)CCOC)cc1=O)C(=O)O
InChIInChI=1S/C12H17N3O4/c1-9(12(17)18)8-15-11(16)6-10(7-13-15)14(2)4-5-19-3/h6-7H,1,4-5,8H2,2-3H3,(H,17,18)
InChIKeyDBNZIUHSKUAODH-UHFFFAOYSA-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 2-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]prop-2-enoic acid (CID 114393967) is 2-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]prop-2-enoic acid is C=C(Cn1ncc(N(C)CCOC)cc1=O)C(=O)O.
What is the InChIKey of 2-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]prop-2-enoic acid?
The InChIKey is DBNZIUHSKUAODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-9(12(17)18)8-15-11(16)6-10(7-13-15)14(2)4-5-19-3/h6-7H,1,4-5,8H2,2-3H3,(H,17,18).
What are the key properties of 2-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]prop-2-enoic acid?
2-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]prop-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 2-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 114393967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).