6-O-ethyl 2-O-[(4-nitrophenyl)methyl] pyrazine-2,6-dicarboxylate

C15H13N3O6 — CID 150445810

IUPAC6-O-ethyl 2-O-[(4-nitrophenyl)methyl] pyrazine-2,6-dicarboxylate
SMILESCCOC(=O)c1cncc(C(=O)OCc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C15H13N3O6/c1-2-23-14(19)12-7-16-8-13(17-12)15(20)24-9-10-3-5-11(6-4-10)18(21)22/h3-8H,2,9H2,1H3
InChIKeyHMSVELBTWRPSHI-UHFFFAOYSA-N
MW331.28 g/mol
LogP1.92
Rot. Bonds6

About 6-O-ethyl 2-O-[(4-nitrophenyl)methyl] pyrazine-2,6-dicarboxylate

6-O-ethyl 2-O-[(4-nitrophenyl)methyl] pyrazine-2,6-dicarboxylate (PubChem CID 150445810) has the molecular formula C15H13N3O6 and a molecular weight of 331.28 g/mol. Its IUPAC name is 6-O-ethyl 2-O-[(4-nitrophenyl)methyl] pyrazine-2,6-dicarboxylate.

Molecular Properties

Compound Name6-O-ethyl 2-O-[(4-nitrophenyl)methyl] pyrazine-2,6-dicarboxylate
PubChem CID150445810
Molecular FormulaC15H13N3O6
Molecular Weight331.28 g/mol
Exact Mass331.08
IUPAC Name6-O-ethyl 2-O-[(4-nitrophenyl)methyl] pyrazine-2,6-dicarboxylate
SMILESCCOC(=O)c1cncc(C(=O)OCc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C15H13N3O6/c1-2-23-14(19)12-7-16-8-13(17-12)15(20)24-9-10-3-5-11(6-4-10)18(21)22/h3-8H,2,9H2,1H3
InChIKeyHMSVELBTWRPSHI-UHFFFAOYSA-N
XLogP1.92
TPSA121.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
(4-nitrophenyl)methyl 3,4,5-triethoxybenzoate
CID 3446205
(4-nitrophenyl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 3524806
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
(4-nitrophenyl)methyl 2,4-dimethylquinoline-3-carboxylate
CID 8824958
(4-nitrophenyl)methyl 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 4850079
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402

Frequently Asked Questions

What is the IUPAC name of 6-O-ethyl 2-O-[(4-nitrophenyl)methyl] pyrazine-2,6-dicarboxylate?
The IUPAC name of 6-O-ethyl 2-O-[(4-nitrophenyl)methyl] pyrazine-2,6-dicarboxylate (CID 150445810) is 6-O-ethyl 2-O-[(4-nitrophenyl)methyl] pyrazine-2,6-dicarboxylate.
What is the SMILES notation for 6-O-ethyl 2-O-[(4-nitrophenyl)methyl] pyrazine-2,6-dicarboxylate?
The canonical SMILES for 6-O-ethyl 2-O-[(4-nitrophenyl)methyl] pyrazine-2,6-dicarboxylate is CCOC(=O)c1cncc(C(=O)OCc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 6-O-ethyl 2-O-[(4-nitrophenyl)methyl] pyrazine-2,6-dicarboxylate?
The InChIKey is HMSVELBTWRPSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O6/c1-2-23-14(19)12-7-16-8-13(17-12)15(20)24-9-10-3-5-11(6-4-10)18(21)22/h3-8H,2,9H2,1H3.
What are the key properties of 6-O-ethyl 2-O-[(4-nitrophenyl)methyl] pyrazine-2,6-dicarboxylate?
6-O-ethyl 2-O-[(4-nitrophenyl)methyl] pyrazine-2,6-dicarboxylate has a molecular weight of 331.28 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-ethyl 2-O-[(4-nitrophenyl)methyl] pyrazine-2,6-dicarboxylate is sourced from PubChem (CID 150445810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).