methyl 6-(3-methyl-4-nitrophenoxy)pyrazine-2-carboxylate

C13H11N3O5 — CID 66457692

IUPACmethyl 6-(3-methyl-4-nitrophenoxy)pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(Oc2ccc([N+](=O)[O-])c(C)c2)n1
InChIInChI=1S/C13H11N3O5/c1-8-5-9(3-4-11(8)16(18)19)21-12-7-14-6-10(15-12)13(17)20-2/h3-7H,1-2H3
InChIKeyRRKWSCDLIDXOCC-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.27
Rot. Bonds4

About methyl 6-(3-methyl-4-nitrophenoxy)pyrazine-2-carboxylate

methyl 6-(3-methyl-4-nitrophenoxy)pyrazine-2-carboxylate (PubChem CID 66457692) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is methyl 6-(3-methyl-4-nitrophenoxy)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-methyl-4-nitrophenoxy)pyrazine-2-carboxylate
PubChem CID66457692
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Namemethyl 6-(3-methyl-4-nitrophenoxy)pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(Oc2ccc([N+](=O)[O-])c(C)c2)n1
InChIInChI=1S/C13H11N3O5/c1-8-5-9(3-4-11(8)16(18)19)21-12-7-14-6-10(15-12)13(17)20-2/h3-7H,1-2H3
InChIKeyRRKWSCDLIDXOCC-UHFFFAOYSA-N
XLogP2.27
TPSA104.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.27
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'}

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Related Compounds

methyl 6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylate
CID 66458482
N-ethyl-6-(3-methyl-4-nitrophenoxy)pyrazin-2-amine
CID 80870463
methyl 4-(3-methyl-4-nitrophenoxy)benzoate
CID 60980580
methyl 6-(4-chloro-2-nitrophenoxy)pyrazine-2-carboxylate
CID 66457481
6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylic acid
CID 66458284
methyl 6-(3-methoxyphenoxy)pyrazine-2-carboxylate
CID 66457667
methyl 6-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pyrazine-2-carboxylate
CID 66455917
methyl 6-(4-methylsulfonylphenoxy)pyrazine-2-carboxylate
CID 66458474
5-(3-methyl-4-nitrophenoxy)pyridine-3-carboxylic acid
CID 63851888
methyl 6-(2-chloro-5-nitrophenoxy)pyrazine-2-carboxylate
CID 66457111
6-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid
CID 66455721
methyl 2-nitro-5-quinoxalin-2-yloxybenzoate
CID 154748559

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-methyl-4-nitrophenoxy)pyrazine-2-carboxylate?
The IUPAC name of methyl 6-(3-methyl-4-nitrophenoxy)pyrazine-2-carboxylate (CID 66457692) is methyl 6-(3-methyl-4-nitrophenoxy)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-(3-methyl-4-nitrophenoxy)pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-(3-methyl-4-nitrophenoxy)pyrazine-2-carboxylate is COC(=O)c1cncc(Oc2ccc([N+](=O)[O-])c(C)c2)n1.
What is the InChIKey of methyl 6-(3-methyl-4-nitrophenoxy)pyrazine-2-carboxylate?
The InChIKey is RRKWSCDLIDXOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5/c1-8-5-9(3-4-11(8)16(18)19)21-12-7-14-6-10(15-12)13(17)20-2/h3-7H,1-2H3.
What are the key properties of methyl 6-(3-methyl-4-nitrophenoxy)pyrazine-2-carboxylate?
methyl 6-(3-methyl-4-nitrophenoxy)pyrazine-2-carboxylate has a molecular weight of 289.25 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-methyl-4-nitrophenoxy)pyrazine-2-carboxylate is sourced from PubChem (CID 66457692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).