2-[6-[N-ethenyl-C-[(E)-1-hydroxyprop-1-enyl]carbonimidoyl]-1,2,4,5-tetrazin-3-yl]pyridin-3-ol

C13H12N6O2 — CID 155745200

IUPAC2-[6-[N-ethenyl-C-[(E)-1-hydroxyprop-1-enyl]carbonimidoyl]-1,2,4,5-tetrazin-3-yl]pyridin-3-ol
SMILESC=C/N=C(C(\O)=C/C)/c1nnc(-c2ncccc2O)nn1
InChIInChI=1S/C13H12N6O2/c1-3-8(20)10(14-4-2)12-16-18-13(19-17-12)11-9(21)6-5-7-15-11/h3-7,20-21H,2H2,1H3/b8-3+,14-10+
InChIKeyQOFUZDYSHYZIIJ-XEXWZYEUSA-N
MW284.28 g/mol
LogP1.43
Rot. Bonds4

About 2-[6-[N-ethenyl-C-[(E)-1-hydroxyprop-1-enyl]carbonimidoyl]-1,2,4,5-tetrazin-3-yl]pyridin-3-ol

2-[6-[N-ethenyl-C-[(E)-1-hydroxyprop-1-enyl]carbonimidoyl]-1,2,4,5-tetrazin-3-yl]pyridin-3-ol (PubChem CID 155745200) has the molecular formula C13H12N6O2 and a molecular weight of 284.28 g/mol. Its IUPAC name is 2-[6-[N-ethenyl-C-[(E)-1-hydroxyprop-1-enyl]carbonimidoyl]-1,2,4,5-tetrazin-3-yl]pyridin-3-ol.

Molecular Properties

Compound Name2-[6-[N-ethenyl-C-[(E)-1-hydroxyprop-1-enyl]carbonimidoyl]-1,2,4,5-tetrazin-3-yl]pyridin-3-ol
PubChem CID155745200
Molecular FormulaC13H12N6O2
Molecular Weight284.28 g/mol
Exact Mass284.10
IUPAC Name2-[6-[N-ethenyl-C-[(E)-1-hydroxyprop-1-enyl]carbonimidoyl]-1,2,4,5-tetrazin-3-yl]pyridin-3-ol
SMILESC=C/N=C(C(\O)=C/C)/c1nnc(-c2ncccc2O)nn1
InChIInChI=1S/C13H12N6O2/c1-3-8(20)10(14-4-2)12-16-18-13(19-17-12)11-9(21)6-5-7-15-11/h3-7,20-21H,2H2,1H3/b8-3+,14-10+
InChIKeyQOFUZDYSHYZIIJ-XEXWZYEUSA-N
XLogP1.43
TPSA117.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[N-ethenyl-C-[(E)-1-hydroxyprop-1-enyl]carbonimidoyl]-1,2,4,5-tetrazin-3-yl]pyridin-3-ol?
The IUPAC name of 2-[6-[N-ethenyl-C-[(E)-1-hydroxyprop-1-enyl]carbonimidoyl]-1,2,4,5-tetrazin-3-yl]pyridin-3-ol (CID 155745200) is 2-[6-[N-ethenyl-C-[(E)-1-hydroxyprop-1-enyl]carbonimidoyl]-1,2,4,5-tetrazin-3-yl]pyridin-3-ol.
What is the SMILES notation for 2-[6-[N-ethenyl-C-[(E)-1-hydroxyprop-1-enyl]carbonimidoyl]-1,2,4,5-tetrazin-3-yl]pyridin-3-ol?
The canonical SMILES for 2-[6-[N-ethenyl-C-[(E)-1-hydroxyprop-1-enyl]carbonimidoyl]-1,2,4,5-tetrazin-3-yl]pyridin-3-ol is C=C/N=C(C(\O)=C/C)/c1nnc(-c2ncccc2O)nn1.
What is the InChIKey of 2-[6-[N-ethenyl-C-[(E)-1-hydroxyprop-1-enyl]carbonimidoyl]-1,2,4,5-tetrazin-3-yl]pyridin-3-ol?
The InChIKey is QOFUZDYSHYZIIJ-XEXWZYEUSA-N. The full InChI is InChI=1S/C13H12N6O2/c1-3-8(20)10(14-4-2)12-16-18-13(19-17-12)11-9(21)6-5-7-15-11/h3-7,20-21H,2H2,1H3/b8-3+,14-10+.
What are the key properties of 2-[6-[N-ethenyl-C-[(E)-1-hydroxyprop-1-enyl]carbonimidoyl]-1,2,4,5-tetrazin-3-yl]pyridin-3-ol?
2-[6-[N-ethenyl-C-[(E)-1-hydroxyprop-1-enyl]carbonimidoyl]-1,2,4,5-tetrazin-3-yl]pyridin-3-ol has a molecular weight of 284.28 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[N-ethenyl-C-[(E)-1-hydroxyprop-1-enyl]carbonimidoyl]-1,2,4,5-tetrazin-3-yl]pyridin-3-ol is sourced from PubChem (CID 155745200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).