N-tert-butyl-4-nitrobenzamide

C11H14N2O3 — CID 591441

IUPACN-tert-butyl-4-nitrobenzamide
SMILESCC(C)(C)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O3/c1-11(2,3)12-10(14)8-4-6-9(7-5-8)13(15)16/h4-7H,1-3H3,(H,12,14)
InChIKeyFHLKNAGHERYTJV-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.12
Rot. Bonds2

About N-tert-butyl-4-nitrobenzamide

N-tert-butyl-4-nitrobenzamide (PubChem CID 591441) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is N-tert-butyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-tert-butyl-4-nitrobenzamide
PubChem CID591441
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC NameN-tert-butyl-4-nitrobenzamide
SMILESCC(C)(C)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O3/c1-11(2,3)12-10(14)8-4-6-9(7-5-8)13(15)16/h4-7H,1-3H3,(H,12,14)
InChIKeyFHLKNAGHERYTJV-UHFFFAOYSA-N
XLogP2.12
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-tert-butyl-4-nitrobenzamide?
The IUPAC name of N-tert-butyl-4-nitrobenzamide (CID 591441) is N-tert-butyl-4-nitrobenzamide.
What is the SMILES notation for N-tert-butyl-4-nitrobenzamide?
The canonical SMILES for N-tert-butyl-4-nitrobenzamide is CC(C)(C)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-tert-butyl-4-nitrobenzamide?
The InChIKey is FHLKNAGHERYTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-11(2,3)12-10(14)8-4-6-9(7-5-8)13(15)16/h4-7H,1-3H3,(H,12,14).
What are the key properties of N-tert-butyl-4-nitrobenzamide?
N-tert-butyl-4-nitrobenzamide has a molecular weight of 222.24 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-nitrobenzamide is sourced from PubChem (CID 591441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).