N-benzyl-2-nitrobenzamide

C14H12N2O3 — CID 675871

IUPACN-benzyl-2-nitrobenzamide
SMILESO=C(NCc1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O3/c17-14(15-10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)16(18)19/h1-9H,10H2,(H,15,17)
InChIKeyMMWHBIQCFGNKCY-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.52
Rot. Bonds4

About N-benzyl-2-nitrobenzamide

N-benzyl-2-nitrobenzamide (PubChem CID 675871) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is N-benzyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-benzyl-2-nitrobenzamide
PubChem CID675871
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC NameN-benzyl-2-nitrobenzamide
SMILESO=C(NCc1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O3/c17-14(15-10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)16(18)19/h1-9H,10H2,(H,15,17)
InChIKeyMMWHBIQCFGNKCY-UHFFFAOYSA-N
XLogP2.52
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.52
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-benzyl-2-nitrobenzamide?
The IUPAC name of N-benzyl-2-nitrobenzamide (CID 675871) is N-benzyl-2-nitrobenzamide.
What is the SMILES notation for N-benzyl-2-nitrobenzamide?
The canonical SMILES for N-benzyl-2-nitrobenzamide is O=C(NCc1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-benzyl-2-nitrobenzamide?
The InChIKey is MMWHBIQCFGNKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c17-14(15-10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)16(18)19/h1-9H,10H2,(H,15,17).
What are the key properties of N-benzyl-2-nitrobenzamide?
N-benzyl-2-nitrobenzamide has a molecular weight of 256.26 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-nitrobenzamide is sourced from PubChem (CID 675871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).