2-[6-[bis(tritritiomethyl)amino]-3-pyridinyl]-1,3-benzoxazol-6-ol

C14H13N3O2 — CID 54579970

IUPAC2-[6-[bis(tritritiomethyl)amino]-3-pyridinyl]-1,3-benzoxazol-6-ol
SMILES[3H]C([3H])([3H])N(c1ccc(-c2nc3ccc(O)cc3o2)cn1)C([3H])([3H])[3H]
InChIInChI=1S/C14H13N3O2/c1-17(2)13-6-3-9(8-15-13)14-16-11-5-4-10(18)7-12(11)19-14/h3-8,18H,1-2H3/i1T3,2T3
InChIKeyHMECLUHCEMVGIG-VQBNBCTGSA-N
MW267.33 g/mol
LogP2.66
Rot. Bonds4

About 2-[6-[bis(tritritiomethyl)amino]-3-pyridinyl]-1,3-benzoxazol-6-ol

2-[6-[bis(tritritiomethyl)amino]-3-pyridinyl]-1,3-benzoxazol-6-ol (PubChem CID 54579970) has the molecular formula C14H13N3O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[6-[bis(tritritiomethyl)amino]-3-pyridinyl]-1,3-benzoxazol-6-ol.

Molecular Properties

Compound Name2-[6-[bis(tritritiomethyl)amino]-3-pyridinyl]-1,3-benzoxazol-6-ol
PubChem CID54579970
Molecular FormulaC14H13N3O2
Molecular Weight267.33 g/mol
Exact Mass267.15
IUPAC Name2-[6-[bis(tritritiomethyl)amino]-3-pyridinyl]-1,3-benzoxazol-6-ol
SMILES[3H]C([3H])([3H])N(c1ccc(-c2nc3ccc(O)cc3o2)cn1)C([3H])([3H])[3H]
InChIInChI=1S/C14H13N3O2/c1-17(2)13-6-3-9(8-15-13)14-16-11-5-4-10(18)7-12(11)19-14/h3-8,18H,1-2H3/i1T3,2T3
InChIKeyHMECLUHCEMVGIG-VQBNBCTGSA-N
XLogP2.66
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[bis(tritritiomethyl)amino]-3-pyridinyl]-1,3-benzoxazol-6-ol?
The IUPAC name of 2-[6-[bis(tritritiomethyl)amino]-3-pyridinyl]-1,3-benzoxazol-6-ol (CID 54579970) is 2-[6-[bis(tritritiomethyl)amino]-3-pyridinyl]-1,3-benzoxazol-6-ol.
What is the SMILES notation for 2-[6-[bis(tritritiomethyl)amino]-3-pyridinyl]-1,3-benzoxazol-6-ol?
The canonical SMILES for 2-[6-[bis(tritritiomethyl)amino]-3-pyridinyl]-1,3-benzoxazol-6-ol is [3H]C([3H])([3H])N(c1ccc(-c2nc3ccc(O)cc3o2)cn1)C([3H])([3H])[3H].
What is the InChIKey of 2-[6-[bis(tritritiomethyl)amino]-3-pyridinyl]-1,3-benzoxazol-6-ol?
The InChIKey is HMECLUHCEMVGIG-VQBNBCTGSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-17(2)13-6-3-9(8-15-13)14-16-11-5-4-10(18)7-12(11)19-14/h3-8,18H,1-2H3/i1T3,2T3.
What are the key properties of 2-[6-[bis(tritritiomethyl)amino]-3-pyridinyl]-1,3-benzoxazol-6-ol?
2-[6-[bis(tritritiomethyl)amino]-3-pyridinyl]-1,3-benzoxazol-6-ol has a molecular weight of 267.33 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[bis(tritritiomethyl)amino]-3-pyridinyl]-1,3-benzoxazol-6-ol is sourced from PubChem (CID 54579970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).