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

C13H7ClIN3O5 — CID 4629817

IUPAC4-chloro-N-(2-iodophenyl)-3,5-dinitrobenzamide
SMILESO=C(Nc1ccccc1I)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H7ClIN3O5/c14-12-10(17(20)21)5-7(6-11(12)18(22)23)13(19)16-9-4-2-1-3-8(9)15/h1-6H,(H,16,19)
InChIKeyVAZSDZHZCJUYEB-UHFFFAOYSA-N
MW447.57 g/mol
LogP4.01
Rot. Bonds4

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

4-chloro-N-(2-iodophenyl)-3,5-dinitrobenzamide (PubChem CID 4629817) has the molecular formula C13H7ClIN3O5 and a molecular weight of 447.57 g/mol. Its IUPAC name is 4-chloro-N-(2-iodophenyl)-3,5-dinitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(2-iodophenyl)-3,5-dinitrobenzamide
PubChem CID4629817
Molecular FormulaC13H7ClIN3O5
Molecular Weight447.57 g/mol
Exact Mass446.91
IUPAC Name4-chloro-N-(2-iodophenyl)-3,5-dinitrobenzamide
SMILESO=C(Nc1ccccc1I)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H7ClIN3O5/c14-12-10(17(20)21)5-7(6-11(12)18(22)23)13(19)16-9-4-2-1-3-8(9)15/h1-6H,(H,16,19)
InChIKeyVAZSDZHZCJUYEB-UHFFFAOYSA-N
XLogP4.01
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

3,4-dichloro-N-(2-chlorophenyl)-5-nitrobenzamide
CID 43215262
4-chloro-3,5-dinitro-N-[2-(trifluoromethyl)phenyl]benzamide
CID 3523011
4-chloro-N-(2-chloro-3-pyridinyl)-3,5-dinitrobenzamide
CID 4549997
N-(2-bromophenyl)-3,4-dichloro-5-nitrobenzamide
CID 43215256
3-amino-N-(2-iodophenyl)-4-nitrobenzamide
CID 62681027
4-chloro-N-hydroxy-3,5-dinitrobenzamide
CID 71370589
4-amino-N-(2-bromophenyl)-3-chloro-5-nitrobenzamide
CID 62154698
3-bromo-5-chloro-N-(2-nitrophenyl)benzamide
CID 107951960
4-[2-(2-iodoanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26087611
N-(2-iodophenyl)-3,5-dimethylbenzamide
CID 2118558
4-iodo-N-(2-nitrophenyl)benzamide
CID 2889506
methyl 4-[(4-chloro-3,5-dinitrobenzoyl)amino]benzoate
CID 4633777

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-iodophenyl)-3,5-dinitrobenzamide?
The IUPAC name of 4-chloro-N-(2-iodophenyl)-3,5-dinitrobenzamide (CID 4629817) is 4-chloro-N-(2-iodophenyl)-3,5-dinitrobenzamide.
What is the SMILES notation for 4-chloro-N-(2-iodophenyl)-3,5-dinitrobenzamide?
The canonical SMILES for 4-chloro-N-(2-iodophenyl)-3,5-dinitrobenzamide is O=C(Nc1ccccc1I)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-(2-iodophenyl)-3,5-dinitrobenzamide?
The InChIKey is VAZSDZHZCJUYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClIN3O5/c14-12-10(17(20)21)5-7(6-11(12)18(22)23)13(19)16-9-4-2-1-3-8(9)15/h1-6H,(H,16,19).
What are the key properties of 4-chloro-N-(2-iodophenyl)-3,5-dinitrobenzamide?
4-chloro-N-(2-iodophenyl)-3,5-dinitrobenzamide has a molecular weight of 447.57 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-iodophenyl)-3,5-dinitrobenzamide is sourced from PubChem (CID 4629817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).