4-nitro-N-(pyridin-4-ylmethyl)benzamide

C13H11N3O3 — CID 2164802

IUPAC4-nitro-N-(pyridin-4-ylmethyl)benzamide
SMILESO=C(NCc1ccncc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11N3O3/c17-13(15-9-10-5-7-14-8-6-10)11-1-3-12(4-2-11)16(18)19/h1-8H,9H2,(H,15,17)
InChIKeyDMVJAZBVAHBZNK-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.92
Rot. Bonds4

About 4-nitro-N-(pyridin-4-ylmethyl)benzamide

4-nitro-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 2164802) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 4-nitro-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name4-nitro-N-(pyridin-4-ylmethyl)benzamide
PubChem CID2164802
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name4-nitro-N-(pyridin-4-ylmethyl)benzamide
SMILESO=C(NCc1ccncc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11N3O3/c17-13(15-9-10-5-7-14-8-6-10)11-1-3-12(4-2-11)16(18)19/h1-8H,9H2,(H,15,17)
InChIKeyDMVJAZBVAHBZNK-UHFFFAOYSA-N
XLogP1.92
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-nitro-N-(pyridin-4-ylmethyl)benzamide?
The IUPAC name of 4-nitro-N-(pyridin-4-ylmethyl)benzamide (CID 2164802) is 4-nitro-N-(pyridin-4-ylmethyl)benzamide.
What is the SMILES notation for 4-nitro-N-(pyridin-4-ylmethyl)benzamide?
The canonical SMILES for 4-nitro-N-(pyridin-4-ylmethyl)benzamide is O=C(NCc1ccncc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-(pyridin-4-ylmethyl)benzamide?
The InChIKey is DMVJAZBVAHBZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c17-13(15-9-10-5-7-14-8-6-10)11-1-3-12(4-2-11)16(18)19/h1-8H,9H2,(H,15,17).
What are the key properties of 4-nitro-N-(pyridin-4-ylmethyl)benzamide?
4-nitro-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 257.25 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 2164802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).