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

C12H6Cl2N4O5 — CID 4549997

IUPAC4-chloro-N-(2-chloro-3-pyridinyl)-3,5-dinitrobenzamide
SMILESO=C(Nc1cccnc1Cl)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H6Cl2N4O5/c13-10-8(17(20)21)4-6(5-9(10)18(22)23)12(19)16-7-2-1-3-15-11(7)14/h1-5H,(H,16,19)
InChIKeyLIBSIYOLFHHSDV-UHFFFAOYSA-N
MW357.11 g/mol
LogP3.46
Rot. Bonds4

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

4-chloro-N-(2-chloro-3-pyridinyl)-3,5-dinitrobenzamide (PubChem CID 4549997) has the molecular formula C12H6Cl2N4O5 and a molecular weight of 357.11 g/mol. Its IUPAC name is 4-chloro-N-(2-chloro-3-pyridinyl)-3,5-dinitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(2-chloro-3-pyridinyl)-3,5-dinitrobenzamide
PubChem CID4549997
Molecular FormulaC12H6Cl2N4O5
Molecular Weight357.11 g/mol
Exact Mass355.97
IUPAC Name4-chloro-N-(2-chloro-3-pyridinyl)-3,5-dinitrobenzamide
SMILESO=C(Nc1cccnc1Cl)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H6Cl2N4O5/c13-10-8(17(20)21)4-6(5-9(10)18(22)23)12(19)16-7-2-1-3-15-11(7)14/h1-5H,(H,16,19)
InChIKeyLIBSIYOLFHHSDV-UHFFFAOYSA-N
XLogP3.46
TPSA128.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.11
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-(2-chloro-3-pyridinyl)-4-fluoro-3-nitrobenzamide
CID 60714349
3-chloro-N-(2-chloro-3-pyridinyl)-4-nitrobenzamide
CID 821596
2-chloro-N-(2-chloro-3-pyridinyl)-3-nitrobenzamide
CID 115930967
4-chloro-N-(2-iodophenyl)-3,5-dinitrobenzamide
CID 4629817
N-(2-chloro-3-pyridinyl)-4-nitro-1H-pyrazole-5-carboxamide
CID 903911
3,4-dichloro-N-(2-chlorophenyl)-5-nitrobenzamide
CID 43215262
4-chloro-3,5-dinitro-N-[2-(trifluoromethyl)phenyl]benzamide
CID 3523011
N-(2-chloro-3-pyridinyl)-3,4,5-trifluorobenzamide
CID 63188572
3-chloro-N-(2-chloro-3-pyridinyl)-5-methylbenzamide
CID 103773111
N-(2-bromophenyl)-3,4-dichloro-5-nitrobenzamide
CID 43215256
N-(2-chloro-3-pyridinyl)-3,4,5-trimethoxybenzamide
CID 3984738
4-chloro-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide
CID 4626775

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-chloro-3-pyridinyl)-3,5-dinitrobenzamide?
The IUPAC name of 4-chloro-N-(2-chloro-3-pyridinyl)-3,5-dinitrobenzamide (CID 4549997) is 4-chloro-N-(2-chloro-3-pyridinyl)-3,5-dinitrobenzamide.
What is the SMILES notation for 4-chloro-N-(2-chloro-3-pyridinyl)-3,5-dinitrobenzamide?
The canonical SMILES for 4-chloro-N-(2-chloro-3-pyridinyl)-3,5-dinitrobenzamide is O=C(Nc1cccnc1Cl)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-(2-chloro-3-pyridinyl)-3,5-dinitrobenzamide?
The InChIKey is LIBSIYOLFHHSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2N4O5/c13-10-8(17(20)21)4-6(5-9(10)18(22)23)12(19)16-7-2-1-3-15-11(7)14/h1-5H,(H,16,19).
What are the key properties of 4-chloro-N-(2-chloro-3-pyridinyl)-3,5-dinitrobenzamide?
4-chloro-N-(2-chloro-3-pyridinyl)-3,5-dinitrobenzamide has a molecular weight of 357.11 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-chloro-3-pyridinyl)-3,5-dinitrobenzamide is sourced from PubChem (CID 4549997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).