2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]prop-2-enoic acid

C9H10N2O4 — CID 105061563

IUPAC2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]prop-2-enoic acid
SMILESC=C(Cn1nc(OC)ccc1=O)C(=O)O
InChIInChI=1S/C9H10N2O4/c1-6(9(13)14)5-11-8(12)4-3-7(10-11)15-2/h3-4H,1,5H2,2H3,(H,13,14)
InChIKeyAGAAKUGXKQIOFZ-UHFFFAOYSA-N
MW210.19 g/mol
LogP-0.11
Rot. Bonds4

About 2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]prop-2-enoic acid

2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]prop-2-enoic acid (PubChem CID 105061563) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is 2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]prop-2-enoic acid
PubChem CID105061563
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]prop-2-enoic acid
SMILESC=C(Cn1nc(OC)ccc1=O)C(=O)O
InChIInChI=1S/C9H10N2O4/c1-6(9(13)14)5-11-8(12)4-3-7(10-11)15-2/h3-4H,1,5H2,2H3,(H,13,14)
InChIKeyAGAAKUGXKQIOFZ-UHFFFAOYSA-N
XLogP-0.11
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-Trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanoic acid
CID 105061557
2-Tert-butyl-6-methoxy-3-oxopyridazine-4-carboxylic acid
CID 69369250
6-Methoxy-2-methyl-3-oxopyridazine-4-carboxylic acid
CID 168812501
Ethyl 2-[(6-oxopyridazin-1-yl)methyl]prop-2-enoate
CID 64116287
2-[(6-Oxopyridazin-1-yl)methyl]prop-2-enoic acid
CID 64116288
2-Methyl-4-(6-oxopyridazin-1-yl)but-2-enoic acid
CID 77076172
Methyl 2-methyl-4-(6-oxopyridazin-1-yl)but-2-enoate
CID 77076173
(E)-4-(3-methoxy-6-oxopyridazin-1-yl)but-2-enoic acid
CID 105061529
2-Hydroxy-3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanoic acid
CID 105061531
4-(3-Methoxy-6-oxopyridazin-1-yl)butanoic acid
CID 105061533
3-(3-Methoxy-6-oxopyridazin-1-yl)propanoic acid
CID 105061538
(Z)-2-ethyl-4-(3-methoxy-6-oxopyridazin-1-yl)but-2-enoic acid
CID 105061547

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]prop-2-enoic acid (CID 105061563) is 2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]prop-2-enoic acid is C=C(Cn1nc(OC)ccc1=O)C(=O)O.
What is the InChIKey of 2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]prop-2-enoic acid?
The InChIKey is AGAAKUGXKQIOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c1-6(9(13)14)5-11-8(12)4-3-7(10-11)15-2/h3-4H,1,5H2,2H3,(H,13,14).
What are the key properties of 2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]prop-2-enoic acid?
2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]prop-2-enoic acid has a molecular weight of 210.19 g/mol, XLogP of -0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]prop-2-enoic acid is sourced from PubChem (CID 105061563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).