tert-butyl 2-(N-(3-chloropyrazin-2-yl)-2-nitroanilino)acetate

C16H17ClN4O4 — CID 23565388

IUPACtert-butyl 2-(N-(3-chloropyrazin-2-yl)-2-nitroanilino)acetate
SMILESCC(C)(C)OC(=O)CN(c1ccccc1[N+](=O)[O-])c1nccnc1Cl
InChIInChI=1S/C16H17ClN4O4/c1-16(2,3)25-13(22)10-20(15-14(17)18-8-9-19-15)11-6-4-5-7-12(11)21(23)24/h4-9H,10H2,1-3H3
InChIKeyWDAWSNWKXVMEFY-UHFFFAOYSA-N
MW364.79 g/mol
LogP3.52
Rot. Bonds5

About tert-butyl 2-(N-(3-chloropyrazin-2-yl)-2-nitroanilino)acetate

tert-butyl 2-(N-(3-chloropyrazin-2-yl)-2-nitroanilino)acetate (PubChem CID 23565388) has the molecular formula C16H17ClN4O4 and a molecular weight of 364.79 g/mol. Its IUPAC name is tert-butyl 2-(N-(3-chloropyrazin-2-yl)-2-nitroanilino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(N-(3-chloropyrazin-2-yl)-2-nitroanilino)acetate
PubChem CID23565388
Molecular FormulaC16H17ClN4O4
Molecular Weight364.79 g/mol
Exact Mass364.09
IUPAC Nametert-butyl 2-(N-(3-chloropyrazin-2-yl)-2-nitroanilino)acetate
SMILESCC(C)(C)OC(=O)CN(c1ccccc1[N+](=O)[O-])c1nccnc1Cl
InChIInChI=1S/C16H17ClN4O4/c1-16(2,3)25-13(22)10-20(15-14(17)18-8-9-19-15)11-6-4-5-7-12(11)21(23)24/h4-9H,10H2,1-3H3
InChIKeyWDAWSNWKXVMEFY-UHFFFAOYSA-N
XLogP3.52
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 53.52
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 tert-butyl 2-(N-(3-chloropyrazin-2-yl)-2-nitroanilino)acetate?
The IUPAC name of tert-butyl 2-(N-(3-chloropyrazin-2-yl)-2-nitroanilino)acetate (CID 23565388) is tert-butyl 2-(N-(3-chloropyrazin-2-yl)-2-nitroanilino)acetate.
What is the SMILES notation for tert-butyl 2-(N-(3-chloropyrazin-2-yl)-2-nitroanilino)acetate?
The canonical SMILES for tert-butyl 2-(N-(3-chloropyrazin-2-yl)-2-nitroanilino)acetate is CC(C)(C)OC(=O)CN(c1ccccc1[N+](=O)[O-])c1nccnc1Cl.
What is the InChIKey of tert-butyl 2-(N-(3-chloropyrazin-2-yl)-2-nitroanilino)acetate?
The InChIKey is WDAWSNWKXVMEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O4/c1-16(2,3)25-13(22)10-20(15-14(17)18-8-9-19-15)11-6-4-5-7-12(11)21(23)24/h4-9H,10H2,1-3H3.
What are the key properties of tert-butyl 2-(N-(3-chloropyrazin-2-yl)-2-nitroanilino)acetate?
tert-butyl 2-(N-(3-chloropyrazin-2-yl)-2-nitroanilino)acetate has a molecular weight of 364.79 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(N-(3-chloropyrazin-2-yl)-2-nitroanilino)acetate is sourced from PubChem (CID 23565388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).