3,5-dinitro-N-(tripyridin-2-ylmethyl)benzamide

C23H16N6O5 — CID 139072422

IUPAC3,5-dinitro-N-(tripyridin-2-ylmethyl)benzamide
SMILESO=C(NC(c1ccccn1)(c1ccccn1)c1ccccn1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C23H16N6O5/c30-22(16-13-17(28(31)32)15-18(14-16)29(33)34)27-23(19-7-1-4-10-24-19,20-8-2-5-11-25-20)21-9-3-6-12-26-21/h1-15H,(H,27,30)
InChIKeyHKRBISXQXWAISD-UHFFFAOYSA-N
MW456.42 g/mol
LogP3.41
Rot. Bonds7

About 3,5-dinitro-N-(tripyridin-2-ylmethyl)benzamide

3,5-dinitro-N-(tripyridin-2-ylmethyl)benzamide (PubChem CID 139072422) has the molecular formula C23H16N6O5 and a molecular weight of 456.42 g/mol. Its IUPAC name is 3,5-dinitro-N-(tripyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-(tripyridin-2-ylmethyl)benzamide
PubChem CID139072422
Molecular FormulaC23H16N6O5
Molecular Weight456.42 g/mol
Exact Mass456.12
IUPAC Name3,5-dinitro-N-(tripyridin-2-ylmethyl)benzamide
SMILESO=C(NC(c1ccccn1)(c1ccccn1)c1ccccn1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C23H16N6O5/c30-22(16-13-17(28(31)32)15-18(14-16)29(33)34)27-23(19-7-1-4-10-24-19,20-8-2-5-11-25-20)21-9-3-6-12-26-21/h1-15H,(H,27,30)
InChIKeyHKRBISXQXWAISD-UHFFFAOYSA-N
XLogP3.41
TPSA154.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

5-nitro-1-N,3-N-dipyridin-2-ylbenzene-1,3-dicarboxamide
CID 3383086
3,5-dinitro-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide
CID 40532157
pyridin-2-amine;2,4,6-trinitrophenol
CID 54605967
5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 632339
bis(dipyridin-2-ylmethanediol);nickel(2+);dinitrate
CID 139076627
3-nitro-N-[(Z)-pyridin-2-ylmethylideneamino]benzamide
CID 5405168
N-(2-methylbutan-2-yl)-3,5-dinitrobenzamide
CID 7994128
3,5-dinitro-N'-phenylbenzohydrazide
CID 78774569
3-nitro-N-(1-pyridin-2-ylethylideneamino)benzamide
CID 872063
N-[(E)-1-(3-nitrophenyl)ethylideneamino]pyridine-2-carboxamide
CID 5334715
N-(3-nitrophenyl)sulfonylpyridine-2-carboxamide
CID 167827408
N-benzyl-3,5-dinitro(11C)benzamide
CID 71606848

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-(tripyridin-2-ylmethyl)benzamide?
The IUPAC name of 3,5-dinitro-N-(tripyridin-2-ylmethyl)benzamide (CID 139072422) is 3,5-dinitro-N-(tripyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 3,5-dinitro-N-(tripyridin-2-ylmethyl)benzamide?
The canonical SMILES for 3,5-dinitro-N-(tripyridin-2-ylmethyl)benzamide is O=C(NC(c1ccccn1)(c1ccccn1)c1ccccn1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-N-(tripyridin-2-ylmethyl)benzamide?
The InChIKey is HKRBISXQXWAISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N6O5/c30-22(16-13-17(28(31)32)15-18(14-16)29(33)34)27-23(19-7-1-4-10-24-19,20-8-2-5-11-25-20)21-9-3-6-12-26-21/h1-15H,(H,27,30).
What are the key properties of 3,5-dinitro-N-(tripyridin-2-ylmethyl)benzamide?
3,5-dinitro-N-(tripyridin-2-ylmethyl)benzamide has a molecular weight of 456.42 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-(tripyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 139072422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).