2,4,6-trinitrobenzamide

C7H4N4O7 — CID 3487870

IUPAC2,4,6-trinitrobenzamide
SMILESNC(=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H4N4O7/c8-7(12)6-4(10(15)16)1-3(9(13)14)2-5(6)11(17)18/h1-2H,(H2,8,12)
InChIKeyODEUNEYDKZLGSY-UHFFFAOYSA-N
MW256.13 g/mol
LogP0.51
Rot. Bonds4

About 2,4,6-trinitrobenzamide

2,4,6-trinitrobenzamide (PubChem CID 3487870) has the molecular formula C7H4N4O7 and a molecular weight of 256.13 g/mol. Its IUPAC name is 2,4,6-trinitrobenzamide.

Molecular Properties

Compound Name2,4,6-trinitrobenzamide
PubChem CID3487870
Molecular FormulaC7H4N4O7
Molecular Weight256.13 g/mol
Exact Mass256.01
IUPAC Name2,4,6-trinitrobenzamide
SMILESNC(=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H4N4O7/c8-7(12)6-4(10(15)16)1-3(9(13)14)2-5(6)11(17)18/h1-2H,(H2,8,12)
InChIKeyODEUNEYDKZLGSY-UHFFFAOYSA-N
XLogP0.51
TPSA172.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.13
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Dinitolmide
CID 3092
3,5-Dinitrobenzamide
CID 4511
4-Nitrobenzamide
CID 12091
2-Nitrobenzamide
CID 11876
o-Nitrobenzohydrazide
CID 3781218
Benzamide, 2-amino-3,5-dinitro-
CID 198148
2,6-Dinitrobenzaldehyde
CID 69073
N-Hydroxy-4-nitrobenzamide
CID 5043691
2-Nitrobenzenecarbohydroxamic acid
CID 10940975
2-Amino-5-nitrobenzamide
CID 97665
2,4,6-Trinitrobenzoyl chloride
CID 24126
2,4-Dinitrobenzaldehyde
CID 68250

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trinitrobenzamide?
The IUPAC name of 2,4,6-trinitrobenzamide (CID 3487870) is 2,4,6-trinitrobenzamide.
What is the SMILES notation for 2,4,6-trinitrobenzamide?
The canonical SMILES for 2,4,6-trinitrobenzamide is NC(=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2,4,6-trinitrobenzamide?
The InChIKey is ODEUNEYDKZLGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N4O7/c8-7(12)6-4(10(15)16)1-3(9(13)14)2-5(6)11(17)18/h1-2H,(H2,8,12).
What are the key properties of 2,4,6-trinitrobenzamide?
2,4,6-trinitrobenzamide has a molecular weight of 256.13 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trinitrobenzamide is sourced from PubChem (CID 3487870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).