methyl 3-[6-(3-cyanophenyl)-1,2,4,5-tetrazin-3-yl]propanoate

C13H11N5O2 — CID 164728567

IUPACmethyl 3-[6-(3-cyanophenyl)-1,2,4,5-tetrazin-3-yl]propanoate
SMILESCOC(=O)CCc1nnc(-c2cccc(C#N)c2)nn1
InChIInChI=1S/C13H11N5O2/c1-20-12(19)6-5-11-15-17-13(18-16-11)10-4-2-3-9(7-10)8-14/h2-4,7H,5-6H2,1H3
InChIKeyIAWLQGAHTVDLAR-UHFFFAOYSA-N
MW269.26 g/mol
LogP0.91
Rot. Bonds4

About methyl 3-[6-(3-cyanophenyl)-1,2,4,5-tetrazin-3-yl]propanoate

methyl 3-[6-(3-cyanophenyl)-1,2,4,5-tetrazin-3-yl]propanoate (PubChem CID 164728567) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is methyl 3-[6-(3-cyanophenyl)-1,2,4,5-tetrazin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[6-(3-cyanophenyl)-1,2,4,5-tetrazin-3-yl]propanoate
PubChem CID164728567
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Namemethyl 3-[6-(3-cyanophenyl)-1,2,4,5-tetrazin-3-yl]propanoate
SMILESCOC(=O)CCc1nnc(-c2cccc(C#N)c2)nn1
InChIInChI=1S/C13H11N5O2/c1-20-12(19)6-5-11-15-17-13(18-16-11)10-4-2-3-9(7-10)8-14/h2-4,7H,5-6H2,1H3
InChIKeyIAWLQGAHTVDLAR-UHFFFAOYSA-N
XLogP0.91
TPSA101.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-(3-cyanophenyl)-1,2,4,5-tetrazin-3-yl]propanoate?
The IUPAC name of methyl 3-[6-(3-cyanophenyl)-1,2,4,5-tetrazin-3-yl]propanoate (CID 164728567) is methyl 3-[6-(3-cyanophenyl)-1,2,4,5-tetrazin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[6-(3-cyanophenyl)-1,2,4,5-tetrazin-3-yl]propanoate?
The canonical SMILES for methyl 3-[6-(3-cyanophenyl)-1,2,4,5-tetrazin-3-yl]propanoate is COC(=O)CCc1nnc(-c2cccc(C#N)c2)nn1.
What is the InChIKey of methyl 3-[6-(3-cyanophenyl)-1,2,4,5-tetrazin-3-yl]propanoate?
The InChIKey is IAWLQGAHTVDLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c1-20-12(19)6-5-11-15-17-13(18-16-11)10-4-2-3-9(7-10)8-14/h2-4,7H,5-6H2,1H3.
What are the key properties of methyl 3-[6-(3-cyanophenyl)-1,2,4,5-tetrazin-3-yl]propanoate?
methyl 3-[6-(3-cyanophenyl)-1,2,4,5-tetrazin-3-yl]propanoate has a molecular weight of 269.26 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-(3-cyanophenyl)-1,2,4,5-tetrazin-3-yl]propanoate is sourced from PubChem (CID 164728567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).