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

C13H6Cl2N4O7 — CID 4626962

IUPAC2-chloro-N-(4-chloro-3-nitrophenyl)-3,5-dinitrobenzamide
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C13H6Cl2N4O7/c14-9-2-1-6(3-10(9)18(23)24)16-13(20)8-4-7(17(21)22)5-11(12(8)15)19(25)26/h1-5H,(H,16,20)
InChIKeyYLKFAQOHPOPJTD-UHFFFAOYSA-N
MW401.12 g/mol
LogP3.97
Rot. Bonds5

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

2-chloro-N-(4-chloro-3-nitrophenyl)-3,5-dinitrobenzamide (PubChem CID 4626962) has the molecular formula C13H6Cl2N4O7 and a molecular weight of 401.12 g/mol. Its IUPAC name is 2-chloro-N-(4-chloro-3-nitrophenyl)-3,5-dinitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(4-chloro-3-nitrophenyl)-3,5-dinitrobenzamide
PubChem CID4626962
Molecular FormulaC13H6Cl2N4O7
Molecular Weight401.12 g/mol
Exact Mass399.96
IUPAC Name2-chloro-N-(4-chloro-3-nitrophenyl)-3,5-dinitrobenzamide
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C13H6Cl2N4O7/c14-9-2-1-6(3-10(9)18(23)24)16-13(20)8-4-7(17(21)22)5-11(12(8)15)19(25)26/h1-5H,(H,16,20)
InChIKeyYLKFAQOHPOPJTD-UHFFFAOYSA-N
XLogP3.97
TPSA158.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.12
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3-chloro-4-methylphenyl)-3,5-dinitrobenzamide
CID 4633443
2-chloro-3,5-dinitro-N-pyridin-3-ylbenzamide
CID 4633114
N-[4-(acetylsulfamoyl)phenyl]-2-chloro-3,5-dinitrobenzamide
CID 4633767
N-(4-butan-2-ylphenyl)-2-chloro-3,5-dinitrobenzamide
CID 4628423
N-(4-chloro-3-nitrophenyl)-2-iodobenzamide
CID 3343277
N-(4-chloro-3-nitrophenyl)-2,5-dimethylbenzamide
CID 55363553
2-bromo-4-chloro-N-(4-chloro-3-nitrophenyl)benzamide
CID 103763477
2-amino-4-chloro-N-(4-chloro-3-nitrophenyl)benzamide
CID 63110257
N-(4-bromo-3-chlorophenyl)-2-methyl-3,5-dinitrobenzamide
CID 17256775
2-amino-N-(4-chloro-3-nitrophenyl)-4-fluorobenzamide
CID 63110248
2-chloro-N-(2-methyl-3-nitrophenyl)-3,5-dinitrobenzamide
CID 4633766
N-(4-chloro-3-nitrophenyl)-4-iodobenzamide
CID 1340842

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-chloro-3-nitrophenyl)-3,5-dinitrobenzamide?
The IUPAC name of 2-chloro-N-(4-chloro-3-nitrophenyl)-3,5-dinitrobenzamide (CID 4626962) is 2-chloro-N-(4-chloro-3-nitrophenyl)-3,5-dinitrobenzamide.
What is the SMILES notation for 2-chloro-N-(4-chloro-3-nitrophenyl)-3,5-dinitrobenzamide?
The canonical SMILES for 2-chloro-N-(4-chloro-3-nitrophenyl)-3,5-dinitrobenzamide is O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-N-(4-chloro-3-nitrophenyl)-3,5-dinitrobenzamide?
The InChIKey is YLKFAQOHPOPJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2N4O7/c14-9-2-1-6(3-10(9)18(23)24)16-13(20)8-4-7(17(21)22)5-11(12(8)15)19(25)26/h1-5H,(H,16,20).
What are the key properties of 2-chloro-N-(4-chloro-3-nitrophenyl)-3,5-dinitrobenzamide?
2-chloro-N-(4-chloro-3-nitrophenyl)-3,5-dinitrobenzamide has a molecular weight of 401.12 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-chloro-3-nitrophenyl)-3,5-dinitrobenzamide is sourced from PubChem (CID 4626962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).