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

C12H8ClN3O5 — CID 66458482

IUPACmethyl 6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(Oc2ccc([N+](=O)[O-])c(Cl)c2)n1
InChIInChI=1S/C12H8ClN3O5/c1-20-12(17)9-5-14-6-11(15-9)21-7-2-3-10(16(18)19)8(13)4-7/h2-6H,1H3
InChIKeyFBFNLRZCRFXYRT-UHFFFAOYSA-N
MW309.67 g/mol
LogP2.62
Rot. Bonds4

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

methyl 6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylate (PubChem CID 66458482) has the molecular formula C12H8ClN3O5 and a molecular weight of 309.67 g/mol. Its IUPAC name is methyl 6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylate
PubChem CID66458482
Molecular FormulaC12H8ClN3O5
Molecular Weight309.67 g/mol
Exact Mass309.02
IUPAC Namemethyl 6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(Oc2ccc([N+](=O)[O-])c(Cl)c2)n1
InChIInChI=1S/C12H8ClN3O5/c1-20-12(17)9-5-14-6-11(15-9)21-7-2-3-10(16(18)19)8(13)4-7/h2-6H,1H3
InChIKeyFBFNLRZCRFXYRT-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

6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylic acid
CID 66458284
methyl 6-(3-methyl-4-nitrophenoxy)pyrazine-2-carboxylate
CID 66457692
6-(3-chloro-4-nitrophenoxy)pyrazin-2-amine
CID 80647936
methyl 6-(4-chloro-2-nitrophenoxy)pyrazine-2-carboxylate
CID 66457481
methyl 6-(2-chloro-5-nitrophenoxy)pyrazine-2-carboxylate
CID 66457111
methyl 4-(3-chloro-4-nitrophenoxy)benzoate
CID 174330621
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
methyl 6-(2-chloro-4-methylphenoxy)pyrazine-2-carboxylate
CID 66457109
2-(3-chloro-4-nitrophenoxy)-4,6-dimethoxy-1,3,5-triazine
CID 4649042
methyl 4-chloro-5-nitropyridine-2-carboxylate
CID 130849623

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylate?
The IUPAC name of methyl 6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylate (CID 66458482) is methyl 6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylate is COC(=O)c1cncc(Oc2ccc([N+](=O)[O-])c(Cl)c2)n1.
What is the InChIKey of methyl 6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylate?
The InChIKey is FBFNLRZCRFXYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O5/c1-20-12(17)9-5-14-6-11(15-9)21-7-2-3-10(16(18)19)8(13)4-7/h2-6H,1H3.
What are the key properties of methyl 6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylate?
methyl 6-(3-chloro-4-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-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylate is sourced from PubChem (CID 66458482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).