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

C12H8ClN3O5 — CID 66457481

IUPACmethyl 6-(4-chloro-2-nitrophenoxy)pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(Oc2ccc(Cl)cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H8ClN3O5/c1-20-12(17)8-5-14-6-11(15-8)21-10-3-2-7(13)4-9(10)16(18)19/h2-6H,1H3
InChIKeyDUAMBAQVJOTWRE-UHFFFAOYSA-N
MW309.67 g/mol
LogP2.62
Rot. Bonds4

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

methyl 6-(4-chloro-2-nitrophenoxy)pyrazine-2-carboxylate (PubChem CID 66457481) has the molecular formula C12H8ClN3O5 and a molecular weight of 309.67 g/mol. Its IUPAC name is methyl 6-(4-chloro-2-nitrophenoxy)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-chloro-2-nitrophenoxy)pyrazine-2-carboxylate
PubChem CID66457481
Molecular FormulaC12H8ClN3O5
Molecular Weight309.67 g/mol
Exact Mass309.02
IUPAC Namemethyl 6-(4-chloro-2-nitrophenoxy)pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(Oc2ccc(Cl)cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H8ClN3O5/c1-20-12(17)8-5-14-6-11(15-8)21-10-3-2-7(13)4-9(10)16(18)19/h2-6H,1H3
InChIKeyDUAMBAQVJOTWRE-UHFFFAOYSA-N
XLogP2.62
TPSA104.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.67
LogP ≤ 52.62
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
methyl 6-(2-chloro-5-nitrophenoxy)pyrazine-2-carboxylate
CID 66457111
6-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid
CID 66455721
methyl 6-(2-chloro-4-methylphenoxy)pyrazine-2-carboxylate
CID 66457109
methyl 6-(3-methyl-4-nitrophenoxy)pyrazine-2-carboxylate
CID 66457692
methyl 6-(4-amino-2-chlorophenoxy)pyrazine-2-carboxylate
CID 66457333
6-(4-bromo-2-nitrophenoxy)pyrazine-2-carboxylic acid
CID 66457113
methyl 5-chloro-2-[[6-(4-chloro-2-methoxycarbonylphenoxy)-5-nitro-2-pyridinyl]oxy]benzoate
CID 2741452
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
3-chloro-6-(4-chloro-2-nitrophenoxy)pyridine-2-carboxylic acid
CID 29033059
methyl 6-[(2-ethyl-6-methyl-3-pyridinyl)oxy]pyrazine-2-carboxylate
CID 103174503
2-(4-chloro-2-nitrophenoxy)-6-methylpyrimidine-4-carboxylic acid
CID 107554753

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-chloro-2-nitrophenoxy)pyrazine-2-carboxylate?
The IUPAC name of methyl 6-(4-chloro-2-nitrophenoxy)pyrazine-2-carboxylate (CID 66457481) is methyl 6-(4-chloro-2-nitrophenoxy)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-(4-chloro-2-nitrophenoxy)pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-(4-chloro-2-nitrophenoxy)pyrazine-2-carboxylate is COC(=O)c1cncc(Oc2ccc(Cl)cc2[N+](=O)[O-])n1.
What is the InChIKey of methyl 6-(4-chloro-2-nitrophenoxy)pyrazine-2-carboxylate?
The InChIKey is DUAMBAQVJOTWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O5/c1-20-12(17)8-5-14-6-11(15-8)21-10-3-2-7(13)4-9(10)16(18)19/h2-6H,1H3.
What are the key properties of methyl 6-(4-chloro-2-nitrophenoxy)pyrazine-2-carboxylate?
methyl 6-(4-chloro-2-nitrophenoxy)pyrazine-2-carboxylate has a molecular weight of 309.67 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-chloro-2-nitrophenoxy)pyrazine-2-carboxylate is sourced from PubChem (CID 66457481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).