4-chloro-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide

C13H9ClN4O5 — CID 4626775

IUPAC4-chloro-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(NCc1ccccn1)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9ClN4O5/c14-12-10(17(20)21)5-8(6-11(12)18(22)23)13(19)16-7-9-3-1-2-4-15-9/h1-6H,7H2,(H,16,19)
InChIKeyCNEDQLAHGIIUIJ-UHFFFAOYSA-N
MW336.69 g/mol
LogP2.48
Rot. Bonds5

About 4-chloro-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide

4-chloro-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 4626775) has the molecular formula C13H9ClN4O5 and a molecular weight of 336.69 g/mol. Its IUPAC name is 4-chloro-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-chloro-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide
PubChem CID4626775
Molecular FormulaC13H9ClN4O5
Molecular Weight336.69 g/mol
Exact Mass336.03
IUPAC Name4-chloro-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(NCc1ccccn1)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9ClN4O5/c14-12-10(17(20)21)5-8(6-11(12)18(22)23)13(19)16-7-9-3-1-2-4-15-9/h1-6H,7H2,(H,16,19)
InChIKeyCNEDQLAHGIIUIJ-UHFFFAOYSA-N
XLogP2.48
TPSA128.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.69
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-(azepan-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 15994983
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 78802977
5-chloro-4-nitro-N-(2-pyridin-2-ylethyl)thiophene-2-carboxamide
CID 112530264
4-amino-3-chloro-5-nitro-N-(pyridazin-3-ylmethyl)benzamide
CID 106897735
4-chloro-N-(2-chloro-3-pyridinyl)-3,5-dinitrobenzamide
CID 4549997
3,5-diacetamido-N-(pyridin-2-ylmethyl)benzamide
CID 18107560
4-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide
CID 10517565
2-fluoro-5-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 22467360
1-N-(pyridin-2-ylmethyl)-3-N-sulfanylbenzene-1,3-dicarboxamide
CID 143484238
2-(2-nitrophenoxy)-N-(pyridin-2-ylmethyl)acetamide
CID 27554275
3,4-dichloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide
CID 64532271
1-methyl-4-nitro-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide
CID 36714081

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 4-chloro-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide (CID 4626775) is 4-chloro-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 4-chloro-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 4-chloro-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide is O=C(NCc1ccccn1)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is CNEDQLAHGIIUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O5/c14-12-10(17(20)21)5-8(6-11(12)18(22)23)13(19)16-7-9-3-1-2-4-15-9/h1-6H,7H2,(H,16,19).
What are the key properties of 4-chloro-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide?
4-chloro-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 336.69 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 4626775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).