1,3-benzoxazol-2-ylmethyl 5-methylpyrazine-2-carboxylate

C14H11N3O3 — CID 9405457

IUPAC1,3-benzoxazol-2-ylmethyl 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCc2nc3ccccc3o2)cn1
InChIInChI=1S/C14H11N3O3/c1-9-6-16-11(7-15-9)14(18)19-8-13-17-10-4-2-3-5-12(10)20-13/h2-7H,8H2,1H3
InChIKeyXATOYAAHJIXOHN-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.28
Rot. Bonds3

About 1,3-benzoxazol-2-ylmethyl 5-methylpyrazine-2-carboxylate

1,3-benzoxazol-2-ylmethyl 5-methylpyrazine-2-carboxylate (PubChem CID 9405457) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 1,3-benzoxazol-2-ylmethyl 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name1,3-benzoxazol-2-ylmethyl 5-methylpyrazine-2-carboxylate
PubChem CID9405457
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name1,3-benzoxazol-2-ylmethyl 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCc2nc3ccccc3o2)cn1
InChIInChI=1S/C14H11N3O3/c1-9-6-16-11(7-15-9)14(18)19-8-13-17-10-4-2-3-5-12(10)20-13/h2-7H,8H2,1H3
InChIKeyXATOYAAHJIXOHN-UHFFFAOYSA-N
XLogP2.28
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-2-ylmethyl 5-methylpyrazine-2-carboxylate?
The IUPAC name of 1,3-benzoxazol-2-ylmethyl 5-methylpyrazine-2-carboxylate (CID 9405457) is 1,3-benzoxazol-2-ylmethyl 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for 1,3-benzoxazol-2-ylmethyl 5-methylpyrazine-2-carboxylate?
The canonical SMILES for 1,3-benzoxazol-2-ylmethyl 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)OCc2nc3ccccc3o2)cn1.
What is the InChIKey of 1,3-benzoxazol-2-ylmethyl 5-methylpyrazine-2-carboxylate?
The InChIKey is XATOYAAHJIXOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c1-9-6-16-11(7-15-9)14(18)19-8-13-17-10-4-2-3-5-12(10)20-13/h2-7H,8H2,1H3.
What are the key properties of 1,3-benzoxazol-2-ylmethyl 5-methylpyrazine-2-carboxylate?
1,3-benzoxazol-2-ylmethyl 5-methylpyrazine-2-carboxylate has a molecular weight of 269.26 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-2-ylmethyl 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 9405457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).