[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate

C14H11N3O5 — CID 888488

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2cnccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11N3O5/c1-9-2-3-10(6-12(9)17(20)21)13(18)8-22-14(19)11-7-15-4-5-16-11/h2-7H,8H2,1H3
InChIKeySFMYHAGRXPTNBA-UHFFFAOYSA-N
MW301.26 g/mol
LogP1.73
Rot. Bonds5

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate (PubChem CID 888488) has the molecular formula C14H11N3O5 and a molecular weight of 301.26 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate
PubChem CID888488
Molecular FormulaC14H11N3O5
Molecular Weight301.26 g/mol
Exact Mass301.07
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2cnccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11N3O5/c1-9-2-3-10(6-12(9)17(20)21)13(18)8-22-14(19)11-7-15-4-5-16-11/h2-7H,8H2,1H3
InChIKeySFMYHAGRXPTNBA-UHFFFAOYSA-N
XLogP1.73
TPSA112.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 51.73
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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Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate (CID 888488) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate is Cc1ccc(C(=O)COC(=O)c2cnccn2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate?
The InChIKey is SFMYHAGRXPTNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O5/c1-9-2-3-10(6-12(9)17(20)21)13(18)8-22-14(19)11-7-15-4-5-16-11/h2-7H,8H2,1H3.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate has a molecular weight of 301.26 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate is sourced from PubChem (CID 888488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).