2-nitrobenzamide

C7H6N2O3 — CID 11876

IUPAC2-nitrobenzamide
SMILESNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H6N2O3/c8-7(10)5-3-1-2-4-6(5)9(11)12/h1-4H,(H2,8,10)
InChIKeyKLGQWSOYKYFBTR-UHFFFAOYSA-N
MW166.14 g/mol
LogP0.69
Rot. Bonds2

About 2-nitrobenzamide

2-nitrobenzamide (PubChem CID 11876) has the molecular formula C7H6N2O3 and a molecular weight of 166.14 g/mol. Its IUPAC name is 2-nitrobenzamide.

Molecular Properties

Compound Name2-nitrobenzamide
PubChem CID11876
Molecular FormulaC7H6N2O3
Molecular Weight166.14 g/mol
Exact Mass166.04
IUPAC Name2-nitrobenzamide
SMILESNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H6N2O3/c8-7(10)5-3-1-2-4-6(5)9(11)12/h1-4H,(H2,8,10)
InChIKeyKLGQWSOYKYFBTR-UHFFFAOYSA-N
XLogP0.69
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 50.69
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 2-nitrobenzamide?
The IUPAC name of 2-nitrobenzamide (CID 11876) is 2-nitrobenzamide.
What is the SMILES notation for 2-nitrobenzamide?
The canonical SMILES for 2-nitrobenzamide is NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitrobenzamide?
The InChIKey is KLGQWSOYKYFBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O3/c8-7(10)5-3-1-2-4-6(5)9(11)12/h1-4H,(H2,8,10).
What are the key properties of 2-nitrobenzamide?
2-nitrobenzamide has a molecular weight of 166.14 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrobenzamide is sourced from PubChem (CID 11876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).