methyl 3-(6-oxo-1H-pyridazin-3-yl)prop-2-enoate

C8H8N2O3 — CID 169478643

IUPACmethyl 3-(6-oxo-1H-pyridazin-3-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(=O)[nH]n1
InChIInChI=1S/C8H8N2O3/c1-13-8(12)5-3-6-2-4-7(11)10-9-6/h2-5H,1H3,(H,10,11)
InChIKeyKCCHEEZLAVGNEK-UHFFFAOYSA-N
MW180.16 g/mol
LogP-0.04
Rot. Bonds2

About methyl 3-(6-oxo-1H-pyridazin-3-yl)prop-2-enoate

methyl 3-(6-oxo-1H-pyridazin-3-yl)prop-2-enoate (PubChem CID 169478643) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is methyl 3-(6-oxo-1H-pyridazin-3-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(6-oxo-1H-pyridazin-3-yl)prop-2-enoate
PubChem CID169478643
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Namemethyl 3-(6-oxo-1H-pyridazin-3-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(=O)[nH]n1
InChIInChI=1S/C8H8N2O3/c1-13-8(12)5-3-6-2-4-7(11)10-9-6/h2-5H,1H3,(H,10,11)
InChIKeyKCCHEEZLAVGNEK-UHFFFAOYSA-N
XLogP-0.04
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(6-oxo-1H-pyridazin-3-yl)but-3-enoate
CID 170500339
methyl (E)-3-(5-ethyl-2-pyridinyl)prop-2-enoate
CID 5373640
methyl 3-quinolin-2-ylprop-2-enoate
CID 513392
3-[(E)-2-(3-methoxyphenyl)ethenyl]-1H-pyridazin-6-one
CID 70437731
3-(3-sulfanylprop-1-enyl)-1H-pyridazin-6-one
CID 169454592
methyl 3-(5-ethynyl-2-pyridinyl)prop-2-enoate
CID 175221473
methyl 3-(5-amino-6-chloro-2-pyridinyl)prop-2-enoate
CID 169478728
methyl (E)-3-(6-bromo-2-pyridinyl)prop-2-enoate
CID 66524534
methyl (E)-3-(6-methoxy-2-pyridinyl)prop-2-enoate
CID 68843294
methyl 3-(6-acetyl-2-pyridinyl)prop-2-enoate
CID 169479066
methyl 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 57148702
methyl (E)-3-(3-oxo-1,2-oxazol-5-yl)prop-2-enoate
CID 13395791

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-oxo-1H-pyridazin-3-yl)prop-2-enoate?
The IUPAC name of methyl 3-(6-oxo-1H-pyridazin-3-yl)prop-2-enoate (CID 169478643) is methyl 3-(6-oxo-1H-pyridazin-3-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(6-oxo-1H-pyridazin-3-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(6-oxo-1H-pyridazin-3-yl)prop-2-enoate is COC(=O)C=Cc1ccc(=O)[nH]n1.
What is the InChIKey of methyl 3-(6-oxo-1H-pyridazin-3-yl)prop-2-enoate?
The InChIKey is KCCHEEZLAVGNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3/c1-13-8(12)5-3-6-2-4-7(11)10-9-6/h2-5H,1H3,(H,10,11).
What are the key properties of methyl 3-(6-oxo-1H-pyridazin-3-yl)prop-2-enoate?
methyl 3-(6-oxo-1H-pyridazin-3-yl)prop-2-enoate has a molecular weight of 180.16 g/mol, XLogP of -0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-oxo-1H-pyridazin-3-yl)prop-2-enoate is sourced from PubChem (CID 169478643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).