methyl 3-(3,6-dioxo-1,2-dihydropyridazin-4-yl)prop-2-enoate

C8H8N2O4 — CID 169478761

IUPACmethyl 3-(3,6-dioxo-1,2-dihydropyridazin-4-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1cc(=O)[nH][nH]c1=O
InChIInChI=1S/C8H8N2O4/c1-14-7(12)3-2-5-4-6(11)9-10-8(5)13/h2-4H,1H3,(H,9,11)(H,10,13)
InChIKeyOUSYLJITOXLTGK-UHFFFAOYSA-N
MW196.16 g/mol
LogP-0.75
Rot. Bonds2

About methyl 3-(3,6-dioxo-1,2-dihydropyridazin-4-yl)prop-2-enoate

methyl 3-(3,6-dioxo-1,2-dihydropyridazin-4-yl)prop-2-enoate (PubChem CID 169478761) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is methyl 3-(3,6-dioxo-1,2-dihydropyridazin-4-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(3,6-dioxo-1,2-dihydropyridazin-4-yl)prop-2-enoate
PubChem CID169478761
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Namemethyl 3-(3,6-dioxo-1,2-dihydropyridazin-4-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1cc(=O)[nH][nH]c1=O
InChIInChI=1S/C8H8N2O4/c1-14-7(12)3-2-5-4-6(11)9-10-8(5)13/h2-4H,1H3,(H,9,11)(H,10,13)
InChIKeyOUSYLJITOXLTGK-UHFFFAOYSA-N
XLogP-0.75
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[4-(hydrazinecarbonyl)cyclohexa-1,5-dien-1-yl]prop-2-enoate
CID 70795927
methyl (2E,4E)-2-ethenyl-4-[(methylidenecarbamoylamino)carbamoyl]hepta-2,4,6-trienoate
CID 126762854
3-Methoxycyclohexa-1,5-diene-1-carbohydrazide
CID 143902861
6-Oxopyran-3-carbohydrazide
CID 130710971
Ethyl 3-(3,6-dioxo-1,2-dihydropyridazin-4-yl)prop-2-enoate
CID 169480120
Methyl 4-(3,6-dioxo-1,2-dihydropyridazin-4-yl)but-3-enoate
CID 170500555
Ethyl 4-(3,6-dioxo-1,2-dihydropyridazin-4-yl)but-3-enoate
CID 170795799

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,6-dioxo-1,2-dihydropyridazin-4-yl)prop-2-enoate?
The IUPAC name of methyl 3-(3,6-dioxo-1,2-dihydropyridazin-4-yl)prop-2-enoate (CID 169478761) is methyl 3-(3,6-dioxo-1,2-dihydropyridazin-4-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(3,6-dioxo-1,2-dihydropyridazin-4-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(3,6-dioxo-1,2-dihydropyridazin-4-yl)prop-2-enoate is COC(=O)C=Cc1cc(=O)[nH][nH]c1=O.
What is the InChIKey of methyl 3-(3,6-dioxo-1,2-dihydropyridazin-4-yl)prop-2-enoate?
The InChIKey is OUSYLJITOXLTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c1-14-7(12)3-2-5-4-6(11)9-10-8(5)13/h2-4H,1H3,(H,9,11)(H,10,13).
What are the key properties of methyl 3-(3,6-dioxo-1,2-dihydropyridazin-4-yl)prop-2-enoate?
methyl 3-(3,6-dioxo-1,2-dihydropyridazin-4-yl)prop-2-enoate has a molecular weight of 196.16 g/mol, XLogP of -0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,6-dioxo-1,2-dihydropyridazin-4-yl)prop-2-enoate is sourced from PubChem (CID 169478761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).