2-(pyrazine-2-carbonylamino)ethyl 4-nitrobenzoate

C14H12N4O5 — CID 122714516

IUPAC2-(pyrazine-2-carbonylamino)ethyl 4-nitrobenzoate
SMILESO=C(OCCNC(=O)c1cnccn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12N4O5/c19-13(12-9-15-5-6-16-12)17-7-8-23-14(20)10-1-3-11(4-2-10)18(21)22/h1-6,9H,7-8H2,(H,17,19)
InChIKeyPKNSLRGICFIXCS-UHFFFAOYSA-N
MW316.27 g/mol
LogP0.97
Rot. Bonds6

About 2-(pyrazine-2-carbonylamino)ethyl 4-nitrobenzoate

2-(pyrazine-2-carbonylamino)ethyl 4-nitrobenzoate (PubChem CID 122714516) has the molecular formula C14H12N4O5 and a molecular weight of 316.27 g/mol. Its IUPAC name is 2-(pyrazine-2-carbonylamino)ethyl 4-nitrobenzoate.

Molecular Properties

Compound Name2-(pyrazine-2-carbonylamino)ethyl 4-nitrobenzoate
PubChem CID122714516
Molecular FormulaC14H12N4O5
Molecular Weight316.27 g/mol
Exact Mass316.08
IUPAC Name2-(pyrazine-2-carbonylamino)ethyl 4-nitrobenzoate
SMILESO=C(OCCNC(=O)c1cnccn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12N4O5/c19-13(12-9-15-5-6-16-12)17-7-8-23-14(20)10-1-3-11(4-2-10)18(21)22/h1-6,9H,7-8H2,(H,17,19)
InChIKeyPKNSLRGICFIXCS-UHFFFAOYSA-N
XLogP0.97
TPSA124.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(pyrazine-2-carbonylamino)ethyl 4-nitrobenzoate?
The IUPAC name of 2-(pyrazine-2-carbonylamino)ethyl 4-nitrobenzoate (CID 122714516) is 2-(pyrazine-2-carbonylamino)ethyl 4-nitrobenzoate.
What is the SMILES notation for 2-(pyrazine-2-carbonylamino)ethyl 4-nitrobenzoate?
The canonical SMILES for 2-(pyrazine-2-carbonylamino)ethyl 4-nitrobenzoate is O=C(OCCNC(=O)c1cnccn1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(pyrazine-2-carbonylamino)ethyl 4-nitrobenzoate?
The InChIKey is PKNSLRGICFIXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O5/c19-13(12-9-15-5-6-16-12)17-7-8-23-14(20)10-1-3-11(4-2-10)18(21)22/h1-6,9H,7-8H2,(H,17,19).
What are the key properties of 2-(pyrazine-2-carbonylamino)ethyl 4-nitrobenzoate?
2-(pyrazine-2-carbonylamino)ethyl 4-nitrobenzoate has a molecular weight of 316.27 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrazine-2-carbonylamino)ethyl 4-nitrobenzoate is sourced from PubChem (CID 122714516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).