(3,5,6-trimethylpyrazin-2-yl)methyl 4-nitrooxybutanoate

C12H17N3O5 — CID 46896575

IUPAC(3,5,6-trimethylpyrazin-2-yl)methyl 4-nitrooxybutanoate
SMILESCc1nc(C)c(COC(=O)CCCO[N+](=O)[O-])nc1C
InChIInChI=1S/C12H17N3O5/c1-8-9(2)14-11(10(3)13-8)7-19-12(16)5-4-6-20-15(17)18/h4-7H2,1-3H3
InChIKeyXZEATZCYCBVBAH-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.43
Rot. Bonds7

About (3,5,6-trimethylpyrazin-2-yl)methyl 4-nitrooxybutanoate

(3,5,6-trimethylpyrazin-2-yl)methyl 4-nitrooxybutanoate (PubChem CID 46896575) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is (3,5,6-trimethylpyrazin-2-yl)methyl 4-nitrooxybutanoate.

Molecular Properties

Compound Name(3,5,6-trimethylpyrazin-2-yl)methyl 4-nitrooxybutanoate
PubChem CID46896575
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name(3,5,6-trimethylpyrazin-2-yl)methyl 4-nitrooxybutanoate
SMILESCc1nc(C)c(COC(=O)CCCO[N+](=O)[O-])nc1C
InChIInChI=1S/C12H17N3O5/c1-8-9(2)14-11(10(3)13-8)7-19-12(16)5-4-6-20-15(17)18/h4-7H2,1-3H3
InChIKeyXZEATZCYCBVBAH-UHFFFAOYSA-N
XLogP1.43
TPSA104.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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 3-nitrooxypropanoate
CID 46896576
(3,5,6-Trimethylpyrazin-2-yl)methyl 2-nitrooxyacetate
CID 46896577
Bis[(3,5,6-trimethylpyrazin-2-yl)methyl] butanedioate
CID 46896580
[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
4-Oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]butanoic acid
CID 141229873
(3,5,6-Trimethylpyrazin-2-yl)methyl 4-hydroxybutanoate
CID 141229876
Ethane;(3,5,6-trimethylpyrazin-2-yl)methyl acetate
CID 145330912

Frequently Asked Questions

What is the IUPAC name of (3,5,6-trimethylpyrazin-2-yl)methyl 4-nitrooxybutanoate?
The IUPAC name of (3,5,6-trimethylpyrazin-2-yl)methyl 4-nitrooxybutanoate (CID 46896575) is (3,5,6-trimethylpyrazin-2-yl)methyl 4-nitrooxybutanoate.
What is the SMILES notation for (3,5,6-trimethylpyrazin-2-yl)methyl 4-nitrooxybutanoate?
The canonical SMILES for (3,5,6-trimethylpyrazin-2-yl)methyl 4-nitrooxybutanoate is Cc1nc(C)c(COC(=O)CCCO[N+](=O)[O-])nc1C.
What is the InChIKey of (3,5,6-trimethylpyrazin-2-yl)methyl 4-nitrooxybutanoate?
The InChIKey is XZEATZCYCBVBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-8-9(2)14-11(10(3)13-8)7-19-12(16)5-4-6-20-15(17)18/h4-7H2,1-3H3.
What are the key properties of (3,5,6-trimethylpyrazin-2-yl)methyl 4-nitrooxybutanoate?
(3,5,6-trimethylpyrazin-2-yl)methyl 4-nitrooxybutanoate has a molecular weight of 283.28 g/mol, XLogP of 1.43, 7 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 4-nitrooxybutanoate is sourced from PubChem (CID 46896575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).