2-chloro-N-(4-methyl-2-pyridinyl)-3,5-dinitrobenzamide

C13H9ClN4O5 — CID 4629189

IUPAC2-chloro-N-(4-methyl-2-pyridinyl)-3,5-dinitrobenzamide
SMILESCc1ccnc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2Cl)c1
InChIInChI=1S/C13H9ClN4O5/c1-7-2-3-15-11(4-7)16-13(19)9-5-8(17(20)21)6-10(12(9)14)18(22)23/h2-6H,1H3,(H,15,16,19)
InChIKeyAGGSYKZZVNQGBG-UHFFFAOYSA-N
MW336.69 g/mol
LogP3.11
Rot. Bonds4

About 2-chloro-N-(4-methyl-2-pyridinyl)-3,5-dinitrobenzamide

2-chloro-N-(4-methyl-2-pyridinyl)-3,5-dinitrobenzamide (PubChem CID 4629189) has the molecular formula C13H9ClN4O5 and a molecular weight of 336.69 g/mol. Its IUPAC name is 2-chloro-N-(4-methyl-2-pyridinyl)-3,5-dinitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(4-methyl-2-pyridinyl)-3,5-dinitrobenzamide
PubChem CID4629189
Molecular FormulaC13H9ClN4O5
Molecular Weight336.69 g/mol
Exact Mass336.03
IUPAC Name2-chloro-N-(4-methyl-2-pyridinyl)-3,5-dinitrobenzamide
SMILESCc1ccnc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2Cl)c1
InChIInChI=1S/C13H9ClN4O5/c1-7-2-3-15-11(4-7)16-13(19)9-5-8(17(20)21)6-10(12(9)14)18(22)23/h2-6H,1H3,(H,15,16,19)
InChIKeyAGGSYKZZVNQGBG-UHFFFAOYSA-N
XLogP3.11
TPSA128.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.69
LogP ≤ 53.11
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

2-chloro-N-(4-methyl-2-pyridinyl)-4-nitrobenzamide
CID 4234801
2-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3,5-dinitrobenzamide
CID 3276114
N-(4-chloro-2-pyridinyl)-2-methyl-5-nitrobenzamide
CID 115627296
2-chloro-3,5-dinitro-N-pyridin-3-ylbenzamide
CID 4633114
2-chloro-N-(3-chloro-4-methylphenyl)-3,5-dinitrobenzamide
CID 4633443
2-chloro-N-(2-methyl-3-nitrophenyl)-3,5-dinitrobenzamide
CID 4633766
2-chloro-3,5-dinitro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 3276112
N-(4-bromo-2-methylphenyl)-2-chloro-3,5-dinitrobenzamide
CID 4633258
2-chloro-N-(4-chloro-3-nitrophenyl)-3,5-dinitrobenzamide
CID 4626962
3-amino-N-(4-methyl-2-pyridinyl)-4-nitrobenzamide
CID 62682844
N-(4-chloro-3-nitrophenyl)-N'-(4-methyl-2-pyridinyl)oxamide
CID 108512860
2-(2-chloro-4-nitrophenyl)-N-(4-methyl-2-pyridinyl)acetamide
CID 172639803

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-methyl-2-pyridinyl)-3,5-dinitrobenzamide?
The IUPAC name of 2-chloro-N-(4-methyl-2-pyridinyl)-3,5-dinitrobenzamide (CID 4629189) is 2-chloro-N-(4-methyl-2-pyridinyl)-3,5-dinitrobenzamide.
What is the SMILES notation for 2-chloro-N-(4-methyl-2-pyridinyl)-3,5-dinitrobenzamide?
The canonical SMILES for 2-chloro-N-(4-methyl-2-pyridinyl)-3,5-dinitrobenzamide is Cc1ccnc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2Cl)c1.
What is the InChIKey of 2-chloro-N-(4-methyl-2-pyridinyl)-3,5-dinitrobenzamide?
The InChIKey is AGGSYKZZVNQGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O5/c1-7-2-3-15-11(4-7)16-13(19)9-5-8(17(20)21)6-10(12(9)14)18(22)23/h2-6H,1H3,(H,15,16,19).
What are the key properties of 2-chloro-N-(4-methyl-2-pyridinyl)-3,5-dinitrobenzamide?
2-chloro-N-(4-methyl-2-pyridinyl)-3,5-dinitrobenzamide has a molecular weight of 336.69 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-methyl-2-pyridinyl)-3,5-dinitrobenzamide is sourced from PubChem (CID 4629189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).