3,5-dinitro-N-(pyridin-4-ylmethylideneamino)benzamide

C13H9N5O5 — CID 2185358

IUPAC3,5-dinitro-N-(pyridin-4-ylmethylideneamino)benzamide
SMILESO=C(NN=Cc1ccncc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H9N5O5/c19-13(16-15-8-9-1-3-14-4-2-9)10-5-11(17(20)21)7-12(6-10)18(22)23/h1-8H,(H,16,19)
InChIKeyIOJMUCXZJQPGFH-UHFFFAOYSA-N
MW315.25 g/mol
LogP1.66
Rot. Bonds5

About 3,5-dinitro-N-(pyridin-4-ylmethylideneamino)benzamide

3,5-dinitro-N-(pyridin-4-ylmethylideneamino)benzamide (PubChem CID 2185358) has the molecular formula C13H9N5O5 and a molecular weight of 315.25 g/mol. Its IUPAC name is 3,5-dinitro-N-(pyridin-4-ylmethylideneamino)benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-(pyridin-4-ylmethylideneamino)benzamide
PubChem CID2185358
Molecular FormulaC13H9N5O5
Molecular Weight315.25 g/mol
Exact Mass315.06
IUPAC Name3,5-dinitro-N-(pyridin-4-ylmethylideneamino)benzamide
SMILESO=C(NN=Cc1ccncc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H9N5O5/c19-13(16-15-8-9-1-3-14-4-2-9)10-5-11(17(20)21)7-12(6-10)18(22)23/h1-8H,(H,16,19)
InChIKeyIOJMUCXZJQPGFH-UHFFFAOYSA-N
XLogP1.66
TPSA140.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromophenyl)methylideneamino]-3,5-dinitrobenzamide
CID 3090053
N-[[4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl]methylideneamino]pyridine-4-carboxamide
CID 1101714
3-amino-N-[(E)-[3-[(Z)-[(3-amino-5-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]-5-nitrobenzamide
CID 39844328
N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 135479212
N-[(Z)-(2-fluoro-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 5401153
3-amino-N-[(Z)-(4-anilinophenyl)methylideneamino]-5-nitrobenzamide
CID 9045102
2-(3-nitroanilino)-N-[(E)-pyridin-4-ylmethylideneamino]acetamide
CID 58897637
4-amino-N-[(Z)-pyridin-4-ylmethylideneamino]benzamide
CID 5391862
3,5-dinitro-N-[(3-phenoxyphenyl)methylideneamino]benzamide
CID 171135969
3-hydroxy-N-[(E)-pyridin-4-ylmethylideneamino]benzamide
CID 6911445
3-bromo-N-[(E)-pyridin-4-ylmethylideneamino]benzamide
CID 6870510
N-[(E)-(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-4-carboxamide
CID 5333683

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-(pyridin-4-ylmethylideneamino)benzamide?
The IUPAC name of 3,5-dinitro-N-(pyridin-4-ylmethylideneamino)benzamide (CID 2185358) is 3,5-dinitro-N-(pyridin-4-ylmethylideneamino)benzamide.
What is the SMILES notation for 3,5-dinitro-N-(pyridin-4-ylmethylideneamino)benzamide?
The canonical SMILES for 3,5-dinitro-N-(pyridin-4-ylmethylideneamino)benzamide is O=C(NN=Cc1ccncc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-N-(pyridin-4-ylmethylideneamino)benzamide?
The InChIKey is IOJMUCXZJQPGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O5/c19-13(16-15-8-9-1-3-14-4-2-9)10-5-11(17(20)21)7-12(6-10)18(22)23/h1-8H,(H,16,19).
What are the key properties of 3,5-dinitro-N-(pyridin-4-ylmethylideneamino)benzamide?
3,5-dinitro-N-(pyridin-4-ylmethylideneamino)benzamide has a molecular weight of 315.25 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-(pyridin-4-ylmethylideneamino)benzamide is sourced from PubChem (CID 2185358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).