[2-(2-nitroanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate

C14H12N4O5 — CID 4204137

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])cn1
InChIInChI=1S/C14H12N4O5/c1-9-6-16-11(7-15-9)14(20)23-8-13(19)17-10-4-2-3-5-12(10)18(21)22/h2-7H,8H2,1H3,(H,17,19)
InChIKeyOMSBFMQWXULMMV-UHFFFAOYSA-N
MW316.27 g/mol
LogP1.49
Rot. Bonds5

About [2-(2-nitroanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate

[2-(2-nitroanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate (PubChem CID 4204137) has the molecular formula C14H12N4O5 and a molecular weight of 316.27 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
PubChem CID4204137
Molecular FormulaC14H12N4O5
Molecular Weight316.27 g/mol
Exact Mass316.08
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])cn1
InChIInChI=1S/C14H12N4O5/c1-9-6-16-11(7-15-9)14(20)23-8-13(19)17-10-4-2-3-5-12(10)18(21)22/h2-7H,8H2,1H3,(H,17,19)
InChIKeyOMSBFMQWXULMMV-UHFFFAOYSA-N
XLogP1.49
TPSA124.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 51.49
H-Bond Donors ≤ 51
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'}

Analyze [2-(2-nitroanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate (CID 4204137) is [2-(2-nitroanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])cn1.
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The InChIKey is OMSBFMQWXULMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O5/c1-9-6-16-11(7-15-9)14(20)23-8-13(19)17-10-4-2-3-5-12(10)18(21)22/h2-7H,8H2,1H3,(H,17,19).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
[2-(2-nitroanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate has a molecular weight of 316.27 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 4204137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).