[2-(3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate

C13H11N5O5 — CID 2644053

IUPAC[2-(3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
SMILESNc1nccnc1C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H11N5O5/c14-12-11(15-4-5-16-12)13(20)23-7-10(19)17-8-2-1-3-9(6-8)18(21)22/h1-6H,7H2,(H2,14,16)(H,17,19)
InChIKeyDVEFSAGOQRQTOV-UHFFFAOYSA-N
MW317.26 g/mol
LogP0.76
Rot. Bonds5

About [2-(3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate

[2-(3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate (PubChem CID 2644053) has the molecular formula C13H11N5O5 and a molecular weight of 317.26 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
PubChem CID2644053
Molecular FormulaC13H11N5O5
Molecular Weight317.26 g/mol
Exact Mass317.08
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
SMILESNc1nccnc1C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H11N5O5/c14-12-11(15-4-5-16-12)13(20)23-7-10(19)17-8-2-1-3-9(6-8)18(21)22/h1-6H,7H2,(H2,14,16)(H,17,19)
InChIKeyDVEFSAGOQRQTOV-UHFFFAOYSA-N
XLogP0.76
TPSA150.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 50.76
H-Bond Donors ≤ 52
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

[2-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788413
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 2686440
[2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506640
[2-(3-nitroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 18288310
[2-(3-nitroanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 2466637
[2-(3,5-difluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 41188121
[2-(3-nitroanilino)-2-oxoethyl] 2-ethylbutanoate
CID 2358702
[2-(3-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 3648997
[2-(3-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 2503635
[2-(3-nitroanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 2534829
[2-(3-nitroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2100965
[2-(3-nitroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387832

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate (CID 2644053) is [2-(3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate is Nc1nccnc1C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The InChIKey is DVEFSAGOQRQTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O5/c14-12-11(15-4-5-16-12)13(20)23-7-10(19)17-8-2-1-3-9(6-8)18(21)22/h1-6H,7H2,(H2,14,16)(H,17,19).
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
[2-(3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate has a molecular weight of 317.26 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate is sourced from PubChem (CID 2644053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).