ethyl 4-ethoxy-6-prop-2-enylpyridazine-3-carboxylate

C12H16N2O3 — CID 67550010

IUPACethyl 4-ethoxy-6-prop-2-enylpyridazine-3-carboxylate
SMILESC=CCc1cc(OCC)c(C(=O)OCC)nn1
InChIInChI=1S/C12H16N2O3/c1-4-7-9-8-10(16-5-2)11(14-13-9)12(15)17-6-3/h4,8H,1,5-7H2,2-3H3
InChIKeyXQMSCYMRQLKRLX-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.78
Rot. Bonds6

About ethyl 4-ethoxy-6-prop-2-enylpyridazine-3-carboxylate

ethyl 4-ethoxy-6-prop-2-enylpyridazine-3-carboxylate (PubChem CID 67550010) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 4-ethoxy-6-prop-2-enylpyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethoxy-6-prop-2-enylpyridazine-3-carboxylate
PubChem CID67550010
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Nameethyl 4-ethoxy-6-prop-2-enylpyridazine-3-carboxylate
SMILESC=CCc1cc(OCC)c(C(=O)OCC)nn1
InChIInChI=1S/C12H16N2O3/c1-4-7-9-8-10(16-5-2)11(14-13-9)12(15)17-6-3/h4,8H,1,5-7H2,2-3H3
InChIKeyXQMSCYMRQLKRLX-UHFFFAOYSA-N
XLogP1.78
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4,6-diethoxypyridazine-3-carboxylate
CID 58661538
ethyl 3,4-diethoxybenzoate
CID 586407
ethyl 5-(2-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate
CID 169400645
ethyl 5-methyl-1-prop-2-enylimidazole-4-carboxylate
CID 11550156
ethyl 5-formyl-3-methylpyridine-2-carboxylate
CID 145295306
ethyl 5-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxylate
CID 169401037
ethyl 4,6-diethyl-2-hydroxy-3-prop-2-enylbenzoate
CID 86089524
ethyl 3-amino-4-prop-2-enoxybenzoate
CID 82057340
5-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-2H-triazole-4-carboxamide
CID 169403417
prop-2-enyl 3-bromo-4-ethoxybenzoate
CID 54793268
ethyl 4-ethenyl-3,5-dihydroxybenzoate
CID 102254331
2-[5-chloro-2-ethoxy-4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid
CID 169401166

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethoxy-6-prop-2-enylpyridazine-3-carboxylate?
The IUPAC name of ethyl 4-ethoxy-6-prop-2-enylpyridazine-3-carboxylate (CID 67550010) is ethyl 4-ethoxy-6-prop-2-enylpyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-ethoxy-6-prop-2-enylpyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-ethoxy-6-prop-2-enylpyridazine-3-carboxylate is C=CCc1cc(OCC)c(C(=O)OCC)nn1.
What is the InChIKey of ethyl 4-ethoxy-6-prop-2-enylpyridazine-3-carboxylate?
The InChIKey is XQMSCYMRQLKRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-4-7-9-8-10(16-5-2)11(14-13-9)12(15)17-6-3/h4,8H,1,5-7H2,2-3H3.
What are the key properties of ethyl 4-ethoxy-6-prop-2-enylpyridazine-3-carboxylate?
ethyl 4-ethoxy-6-prop-2-enylpyridazine-3-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethoxy-6-prop-2-enylpyridazine-3-carboxylate is sourced from PubChem (CID 67550010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).