N,N-dimethyl-2,4,6-trinitrobenzamide

C9H8N4O7 — CID 541760

IUPACN,N-dimethyl-2,4,6-trinitrobenzamide
SMILESCN(C)C(=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H8N4O7/c1-10(2)9(14)8-6(12(17)18)3-5(11(15)16)4-7(8)13(19)20/h3-4H,1-2H3
InChIKeyLWHZPNRTHDMZNR-UHFFFAOYSA-N
MW284.18 g/mol
LogP1.11
Rot. Bonds4

About N,N-dimethyl-2,4,6-trinitrobenzamide

N,N-dimethyl-2,4,6-trinitrobenzamide (PubChem CID 541760) has the molecular formula C9H8N4O7 and a molecular weight of 284.18 g/mol. Its IUPAC name is N,N-dimethyl-2,4,6-trinitrobenzamide.

Molecular Properties

Compound NameN,N-dimethyl-2,4,6-trinitrobenzamide
PubChem CID541760
Molecular FormulaC9H8N4O7
Molecular Weight284.18 g/mol
Exact Mass284.04
IUPAC NameN,N-dimethyl-2,4,6-trinitrobenzamide
SMILESCN(C)C(=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H8N4O7/c1-10(2)9(14)8-6(12(17)18)3-5(11(15)16)4-7(8)13(19)20/h3-4H,1-2H3
InChIKeyLWHZPNRTHDMZNR-UHFFFAOYSA-N
XLogP1.11
TPSA149.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.18
LogP ≤ 51.11
H-Bond Donors ≤ 50
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

N,N-Dimethyl-4-nitro-benzamide
CID 138975
N-Methyl-4-nitrobenzamide
CID 347921
Benzaldehyde, 2,4,6-trinitro-
CID 69074
(4-Methylpiperazin-1-yl)(2-nitrophenyl)methanone
CID 686511
4-Dimethylamino-2-nitrobenzaldehyde
CID 291352
(2,4-Dinitrophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 138403244
(2,4-Dinitrophenyl)-pyrrolidin-1-ylmethanone
CID 1733315
(2,3-Dihydro-indol-1-yl)-(2,4-dinitro-phenyl)-methanone
CID 3101357
2-(Dimethylamino)-N,N-dimethyl-3,5-dinitrobenzamide
CID 2851365
2,4-dinitro-N-(1-phenylpropyl)benzamide
CID 4279338
N,N-Dimethyl-3,5-dinitrobenzamide
CID 1722509
N,N-diethyl-3,5-dinitrobenzamide
CID 3681163

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2,4,6-trinitrobenzamide?
The IUPAC name of N,N-dimethyl-2,4,6-trinitrobenzamide (CID 541760) is N,N-dimethyl-2,4,6-trinitrobenzamide.
What is the SMILES notation for N,N-dimethyl-2,4,6-trinitrobenzamide?
The canonical SMILES for N,N-dimethyl-2,4,6-trinitrobenzamide is CN(C)C(=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N,N-dimethyl-2,4,6-trinitrobenzamide?
The InChIKey is LWHZPNRTHDMZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O7/c1-10(2)9(14)8-6(12(17)18)3-5(11(15)16)4-7(8)13(19)20/h3-4H,1-2H3.
What are the key properties of N,N-dimethyl-2,4,6-trinitrobenzamide?
N,N-dimethyl-2,4,6-trinitrobenzamide has a molecular weight of 284.18 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2,4,6-trinitrobenzamide is sourced from PubChem (CID 541760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).