(3,5,6-trimethylpyrazin-2-yl)methyl nitrate

C8H11N3O3 — CID 46896474

IUPAC(3,5,6-trimethylpyrazin-2-yl)methyl nitrate
SMILESCc1nc(C)c(CO[N+](=O)[O-])nc1C
InChIInChI=1S/C8H11N3O3/c1-5-6(2)10-8(7(3)9-5)4-14-11(12)13/h4H2,1-3H3
InChIKeyCZPIJPYATASFEM-UHFFFAOYSA-N
MW197.19 g/mol
LogP1.11
Rot. Bonds3

About (3,5,6-trimethylpyrazin-2-yl)methyl nitrate

(3,5,6-trimethylpyrazin-2-yl)methyl nitrate (PubChem CID 46896474) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is (3,5,6-trimethylpyrazin-2-yl)methyl nitrate.

Molecular Properties

Compound Name(3,5,6-trimethylpyrazin-2-yl)methyl nitrate
PubChem CID46896474
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name(3,5,6-trimethylpyrazin-2-yl)methyl nitrate
SMILESCc1nc(C)c(CO[N+](=O)[O-])nc1C
InChIInChI=1S/C8H11N3O3/c1-5-6(2)10-8(7(3)9-5)4-14-11(12)13/h4H2,1-3H3
InChIKeyCZPIJPYATASFEM-UHFFFAOYSA-N
XLogP1.11
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5,6-trimethylpyrazin-2-yl)methyl nitrate?
The IUPAC name of (3,5,6-trimethylpyrazin-2-yl)methyl nitrate (CID 46896474) is (3,5,6-trimethylpyrazin-2-yl)methyl nitrate.
What is the SMILES notation for (3,5,6-trimethylpyrazin-2-yl)methyl nitrate?
The canonical SMILES for (3,5,6-trimethylpyrazin-2-yl)methyl nitrate is Cc1nc(C)c(CO[N+](=O)[O-])nc1C.
What is the InChIKey of (3,5,6-trimethylpyrazin-2-yl)methyl nitrate?
The InChIKey is CZPIJPYATASFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-5-6(2)10-8(7(3)9-5)4-14-11(12)13/h4H2,1-3H3.
What are the key properties of (3,5,6-trimethylpyrazin-2-yl)methyl nitrate?
(3,5,6-trimethylpyrazin-2-yl)methyl nitrate has a molecular weight of 197.19 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,6-trimethylpyrazin-2-yl)methyl nitrate is sourced from PubChem (CID 46896474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).