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

C10H13N3O5 — CID 46896577

IUPAC(3,5,6-trimethylpyrazin-2-yl)methyl 2-nitrooxyacetate
SMILESCc1nc(C)c(COC(=O)CO[N+](=O)[O-])nc1C
InChIInChI=1S/C10H13N3O5/c1-6-7(2)12-9(8(3)11-6)4-17-10(14)5-18-13(15)16/h4-5H2,1-3H3
InChIKeyOAWSDUUYKTVZJW-UHFFFAOYSA-N
MW255.23 g/mol
LogP0.65
Rot. Bonds5

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

(3,5,6-trimethylpyrazin-2-yl)methyl 2-nitrooxyacetate (PubChem CID 46896577) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is (3,5,6-trimethylpyrazin-2-yl)methyl 2-nitrooxyacetate.

Molecular Properties

Compound Name(3,5,6-trimethylpyrazin-2-yl)methyl 2-nitrooxyacetate
PubChem CID46896577
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name(3,5,6-trimethylpyrazin-2-yl)methyl 2-nitrooxyacetate
SMILESCc1nc(C)c(COC(=O)CO[N+](=O)[O-])nc1C
InChIInChI=1S/C10H13N3O5/c1-6-7(2)12-9(8(3)11-6)4-17-10(14)5-18-13(15)16/h4-5H2,1-3H3
InChIKeyOAWSDUUYKTVZJW-UHFFFAOYSA-N
XLogP0.65
TPSA104.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3,5,6-trimethylpyrazin-2-yl)methyl 2-nitrooxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Methylacetate-3,5,6-trimethylpyrazine
CID 85138582
(3,5,6-Trimethylpyrazin-2-yl)methyl 4-nitrooxybutanoate
CID 46896575
(3,5,6-Trimethylpyrazin-2-yl)methyl 3-nitrooxypropanoate
CID 46896576
[5-(Acetyloxymethyl)-3,6-dimethylpyrazin-2-yl]methyl acetate
CID 53346217
(3,5,6-Trimethylpyrazin-2-yl)methyl 2-methylpropanoate
CID 141222358
(3,5,6-Trimethylpyrazin-2-yl)methyl propanoate
CID 141222359
(3,5,6-Trimethylpyrazin-2-yl)methyl butanoate
CID 141222364
(3,5,6-Trimethylpyrazin-2-yl)methyl 2-bromoacetate
CID 141229872
Ethane;(3,5,6-trimethylpyrazin-2-yl)methyl acetate
CID 145330912
(3,5,6-Trimethylpyrazin-2-yl)methyl propanoate;hydrochloride
CID 174591443
(3,5,6-trimethyl(115N)pyrazin-2-yl)methyl acetate
CID 10420180
[3,6-Dimethyl-5-(2-methylpropanoyloxymethyl)pyrazin-2-yl]methyl 2-methylpropanoate
CID 102220602

Frequently Asked Questions

What is the IUPAC name of (3,5,6-trimethylpyrazin-2-yl)methyl 2-nitrooxyacetate?
The IUPAC name of (3,5,6-trimethylpyrazin-2-yl)methyl 2-nitrooxyacetate (CID 46896577) is (3,5,6-trimethylpyrazin-2-yl)methyl 2-nitrooxyacetate.
What is the SMILES notation for (3,5,6-trimethylpyrazin-2-yl)methyl 2-nitrooxyacetate?
The canonical SMILES for (3,5,6-trimethylpyrazin-2-yl)methyl 2-nitrooxyacetate is Cc1nc(C)c(COC(=O)CO[N+](=O)[O-])nc1C.
What is the InChIKey of (3,5,6-trimethylpyrazin-2-yl)methyl 2-nitrooxyacetate?
The InChIKey is OAWSDUUYKTVZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5/c1-6-7(2)12-9(8(3)11-6)4-17-10(14)5-18-13(15)16/h4-5H2,1-3H3.
What are the key properties of (3,5,6-trimethylpyrazin-2-yl)methyl 2-nitrooxyacetate?
(3,5,6-trimethylpyrazin-2-yl)methyl 2-nitrooxyacetate has a molecular weight of 255.23 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,6-trimethylpyrazin-2-yl)methyl 2-nitrooxyacetate is sourced from PubChem (CID 46896577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).