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

C11H15N3O5 — CID 46896576

IUPAC(3,5,6-trimethylpyrazin-2-yl)methyl 3-nitrooxypropanoate
SMILESCc1nc(C)c(COC(=O)CCO[N+](=O)[O-])nc1C
InChIInChI=1S/C11H15N3O5/c1-7-8(2)13-10(9(3)12-7)6-18-11(15)4-5-19-14(16)17/h4-6H2,1-3H3
InChIKeyCNZVFSHDOUGYRE-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.04
Rot. Bonds6

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

(3,5,6-trimethylpyrazin-2-yl)methyl 3-nitrooxypropanoate (PubChem CID 46896576) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is (3,5,6-trimethylpyrazin-2-yl)methyl 3-nitrooxypropanoate.

Molecular Properties

Compound Name(3,5,6-trimethylpyrazin-2-yl)methyl 3-nitrooxypropanoate
PubChem CID46896576
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name(3,5,6-trimethylpyrazin-2-yl)methyl 3-nitrooxypropanoate
SMILESCc1nc(C)c(COC(=O)CCO[N+](=O)[O-])nc1C
InChIInChI=1S/C11H15N3O5/c1-7-8(2)13-10(9(3)12-7)6-18-11(15)4-5-19-14(16)17/h4-6H2,1-3H3
InChIKeyCNZVFSHDOUGYRE-UHFFFAOYSA-N
XLogP1.04
TPSA104.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.04
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 3-nitrooxypropanoate 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 3-methylbutanoate
CID 71467094
(3,5,6-Trimethylpyrazin-2-yl)methyl 4-nitrooxybutanoate
CID 46896575
(3,5,6-Trimethylpyrazin-2-yl)methyl 2-nitrooxyacetate
CID 46896577
[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-O-tert-butyl 1-O-[(3,5,6-trimethylpyrazin-2-yl)methyl] propanedioate
CID 170089575
3-Oxo-3-[(3,5,6-trimethylpyrazin-2-yl)methoxy]propanoic acid
CID 170089577

Frequently Asked Questions

What is the IUPAC name of (3,5,6-trimethylpyrazin-2-yl)methyl 3-nitrooxypropanoate?
The IUPAC name of (3,5,6-trimethylpyrazin-2-yl)methyl 3-nitrooxypropanoate (CID 46896576) is (3,5,6-trimethylpyrazin-2-yl)methyl 3-nitrooxypropanoate.
What is the SMILES notation for (3,5,6-trimethylpyrazin-2-yl)methyl 3-nitrooxypropanoate?
The canonical SMILES for (3,5,6-trimethylpyrazin-2-yl)methyl 3-nitrooxypropanoate is Cc1nc(C)c(COC(=O)CCO[N+](=O)[O-])nc1C.
What is the InChIKey of (3,5,6-trimethylpyrazin-2-yl)methyl 3-nitrooxypropanoate?
The InChIKey is CNZVFSHDOUGYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5/c1-7-8(2)13-10(9(3)12-7)6-18-11(15)4-5-19-14(16)17/h4-6H2,1-3H3.
What are the key properties of (3,5,6-trimethylpyrazin-2-yl)methyl 3-nitrooxypropanoate?
(3,5,6-trimethylpyrazin-2-yl)methyl 3-nitrooxypropanoate has a molecular weight of 269.26 g/mol, XLogP of 1.04, 6 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 3-nitrooxypropanoate is sourced from PubChem (CID 46896576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).