3-nitrobenzamide

C7H6N2O3 — CID 12576

IUPAC3-nitrobenzamide
SMILESNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C7H6N2O3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H,(H2,8,10)
InChIKeyKWAYEPXDGHYGRW-UHFFFAOYSA-N
MW166.14 g/mol
LogP0.69
Rot. Bonds2

About 3-nitrobenzamide

3-nitrobenzamide (PubChem CID 12576) has the molecular formula C7H6N2O3 and a molecular weight of 166.14 g/mol. Its IUPAC name is 3-nitrobenzamide.

Molecular Properties

Compound Name3-nitrobenzamide
PubChem CID12576
Molecular FormulaC7H6N2O3
Molecular Weight166.14 g/mol
Exact Mass166.04
IUPAC Name3-nitrobenzamide
SMILESNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C7H6N2O3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H,(H2,8,10)
InChIKeyKWAYEPXDGHYGRW-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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Related Compounds

3-Aminobenzamide
CID 1645
Dinitolmide
CID 3092
3-Nitrobenzaldehyde
CID 7449
4-Nitrobenzaldehyde
CID 541
3,5-Dinitrobenzamide
CID 4511
Iniparib
CID 9796068
m-Nitroacetophenone
CID 8494
Benzoyl chloride, 3-nitro-
CID 8495
4-Nitrobenzamide
CID 12091
2-Nitrobenzamide
CID 11876
o-Nitrobenzohydrazide
CID 3781218
Benzoic acid, 4-nitro-, hydrazide
CID 3693744

Frequently Asked Questions

What is the IUPAC name of 3-nitrobenzamide?
The IUPAC name of 3-nitrobenzamide (CID 12576) is 3-nitrobenzamide.
What is the SMILES notation for 3-nitrobenzamide?
The canonical SMILES for 3-nitrobenzamide is NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitrobenzamide?
The InChIKey is KWAYEPXDGHYGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H,(H2,8,10).
What are the key properties of 3-nitrobenzamide?
3-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 3-nitrobenzamide is sourced from PubChem (CID 12576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).