tert-butyl 2-(2-nitrophenyl)acetate

C12H15NO4 — CID 11622800

IUPACtert-butyl 2-(2-nitrophenyl)acetate
SMILESCC(C)(C)OC(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO4/c1-12(2,3)17-11(14)8-9-6-4-5-7-10(9)13(15)16/h4-7H,8H2,1-3H3
InChIKeyONTPUCLBHILDKY-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.48
Rot. Bonds3

About tert-butyl 2-(2-nitrophenyl)acetate

tert-butyl 2-(2-nitrophenyl)acetate (PubChem CID 11622800) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is tert-butyl 2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-nitrophenyl)acetate
PubChem CID11622800
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Nametert-butyl 2-(2-nitrophenyl)acetate
SMILESCC(C)(C)OC(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO4/c1-12(2,3)17-11(14)8-9-6-4-5-7-10(9)13(15)16/h4-7H,8H2,1-3H3
InChIKeyONTPUCLBHILDKY-UHFFFAOYSA-N
XLogP2.48
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-nitrophenyl)acetate?
The IUPAC name of tert-butyl 2-(2-nitrophenyl)acetate (CID 11622800) is tert-butyl 2-(2-nitrophenyl)acetate.
What is the SMILES notation for tert-butyl 2-(2-nitrophenyl)acetate?
The canonical SMILES for tert-butyl 2-(2-nitrophenyl)acetate is CC(C)(C)OC(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-(2-nitrophenyl)acetate?
The InChIKey is ONTPUCLBHILDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-12(2,3)17-11(14)8-9-6-4-5-7-10(9)13(15)16/h4-7H,8H2,1-3H3.
What are the key properties of tert-butyl 2-(2-nitrophenyl)acetate?
tert-butyl 2-(2-nitrophenyl)acetate has a molecular weight of 237.25 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-nitrophenyl)acetate is sourced from PubChem (CID 11622800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).