2-[(2-methoxy-4-nitrophenoxy)methyl]-5-methylpyrazine

C13H13N3O4 — CID 162519884

IUPAC2-[(2-methoxy-4-nitrophenoxy)methyl]-5-methylpyrazine
SMILESCOc1cc([N+](=O)[O-])ccc1OCc1cnc(C)cn1
InChIInChI=1S/C13H13N3O4/c1-9-6-15-10(7-14-9)8-20-12-4-3-11(16(17)18)5-13(12)19-2/h3-7H,8H2,1-2H3
InChIKeyWSSOCLVIYJGCMO-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.28
Rot. Bonds5

About 2-[(2-methoxy-4-nitrophenoxy)methyl]-5-methylpyrazine

2-[(2-methoxy-4-nitrophenoxy)methyl]-5-methylpyrazine (PubChem CID 162519884) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-[(2-methoxy-4-nitrophenoxy)methyl]-5-methylpyrazine.

Molecular Properties

Compound Name2-[(2-methoxy-4-nitrophenoxy)methyl]-5-methylpyrazine
PubChem CID162519884
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name2-[(2-methoxy-4-nitrophenoxy)methyl]-5-methylpyrazine
SMILESCOc1cc([N+](=O)[O-])ccc1OCc1cnc(C)cn1
InChIInChI=1S/C13H13N3O4/c1-9-6-15-10(7-14-9)8-20-12-4-3-11(16(17)18)5-13(12)19-2/h3-7H,8H2,1-2H3
InChIKeyWSSOCLVIYJGCMO-UHFFFAOYSA-N
XLogP2.28
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5-[(2-methoxy-4-nitrophenoxy)methyl]-2-methylpyridine
CID 162519959
2-methyl-5-[(4-nitrophenoxy)methyl]pyrazine
CID 162519984
2-chloro-5-[(2-methoxy-4-nitrophenoxy)methyl]-1,3-thiazole
CID 79765252
2,6-dichloro-3-[(2-methoxy-4-nitrophenoxy)methyl]pyridine
CID 106994569
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
5-[(2-methoxy-4-nitrophenoxy)methyl]-1H-pyrazole
CID 162519870
1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene
CID 22326897
1,2-bis[(2-methoxyphenyl)methoxy]-4-nitrobenzene
CID 142794424
2-chloro-5-[(2-methoxy-4-nitrophenoxy)methyl]-1,3,4-thiadiazole
CID 80607055
trifluoro-[(2-methoxy-4-nitrophenoxy)methyl]boranuide
CID 63703665
4-[(2-methoxy-5-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole
CID 8946764
6-[(2-methoxy-5-nitrophenoxy)methyl]-N-methylpyridin-2-amine
CID 79234208

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-4-nitrophenoxy)methyl]-5-methylpyrazine?
The IUPAC name of 2-[(2-methoxy-4-nitrophenoxy)methyl]-5-methylpyrazine (CID 162519884) is 2-[(2-methoxy-4-nitrophenoxy)methyl]-5-methylpyrazine.
What is the SMILES notation for 2-[(2-methoxy-4-nitrophenoxy)methyl]-5-methylpyrazine?
The canonical SMILES for 2-[(2-methoxy-4-nitrophenoxy)methyl]-5-methylpyrazine is COc1cc([N+](=O)[O-])ccc1OCc1cnc(C)cn1.
What is the InChIKey of 2-[(2-methoxy-4-nitrophenoxy)methyl]-5-methylpyrazine?
The InChIKey is WSSOCLVIYJGCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-9-6-15-10(7-14-9)8-20-12-4-3-11(16(17)18)5-13(12)19-2/h3-7H,8H2,1-2H3.
What are the key properties of 2-[(2-methoxy-4-nitrophenoxy)methyl]-5-methylpyrazine?
2-[(2-methoxy-4-nitrophenoxy)methyl]-5-methylpyrazine has a molecular weight of 275.26 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-4-nitrophenoxy)methyl]-5-methylpyrazine is sourced from PubChem (CID 162519884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).