2-iodo-5-nitro-N-(3-nitrophenyl)benzamide

C13H8IN3O5 — CID 38925983

IUPAC2-iodo-5-nitro-N-(3-nitrophenyl)benzamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C13H8IN3O5/c14-12-5-4-10(17(21)22)7-11(12)13(18)15-8-2-1-3-9(6-8)16(19)20/h1-7H,(H,15,18)
InChIKeyVEDKWKBVFWPMLT-UHFFFAOYSA-N
MW413.13 g/mol
LogP3.36
Rot. Bonds4

About 2-iodo-5-nitro-N-(3-nitrophenyl)benzamide

2-iodo-5-nitro-N-(3-nitrophenyl)benzamide (PubChem CID 38925983) has the molecular formula C13H8IN3O5 and a molecular weight of 413.13 g/mol. Its IUPAC name is 2-iodo-5-nitro-N-(3-nitrophenyl)benzamide.

Molecular Properties

Compound Name2-iodo-5-nitro-N-(3-nitrophenyl)benzamide
PubChem CID38925983
Molecular FormulaC13H8IN3O5
Molecular Weight413.13 g/mol
Exact Mass412.95
IUPAC Name2-iodo-5-nitro-N-(3-nitrophenyl)benzamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C13H8IN3O5/c14-12-5-4-10(17(21)22)7-11(12)13(18)15-8-2-1-3-9(6-8)16(19)20/h1-7H,(H,15,18)
InChIKeyVEDKWKBVFWPMLT-UHFFFAOYSA-N
XLogP3.36
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.13
LogP ≤ 53.36
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

N-(3-acetamidophenyl)-2-iodo-5-nitrobenzamide
CID 38887087
2-iodo-N-(4-iodophenyl)-5-nitrobenzamide
CID 38888111
2-[(3-nitrophenyl)carbamoyl]benzoate
CID 6935895
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iodo-5-nitrobenzamide
CID 38884952
2-iodo-N-[3-(5-methyltetrazol-1-yl)phenyl]-5-nitrobenzamide
CID 55882840
2-fluoro-N-(3-nitrophenyl)benzamide
CID 531938
N-(2-cyanophenyl)-2-iodo-5-nitrobenzamide
CID 43377432
N-(3-chloro-5-fluorophenyl)-2-iodo-5-nitrobenzamide
CID 103774972
2-amino-N-(3-bromophenyl)-5-nitrobenzamide
CID 62156590
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
N-[4-(difluoromethoxy)phenyl]-2-iodo-5-nitrobenzamide
CID 38902692
N-(2-chloro-6-methylphenyl)-2-iodo-5-nitrobenzamide
CID 66255521

Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-nitro-N-(3-nitrophenyl)benzamide?
The IUPAC name of 2-iodo-5-nitro-N-(3-nitrophenyl)benzamide (CID 38925983) is 2-iodo-5-nitro-N-(3-nitrophenyl)benzamide.
What is the SMILES notation for 2-iodo-5-nitro-N-(3-nitrophenyl)benzamide?
The canonical SMILES for 2-iodo-5-nitro-N-(3-nitrophenyl)benzamide is O=C(Nc1cccc([N+](=O)[O-])c1)c1cc([N+](=O)[O-])ccc1I.
What is the InChIKey of 2-iodo-5-nitro-N-(3-nitrophenyl)benzamide?
The InChIKey is VEDKWKBVFWPMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8IN3O5/c14-12-5-4-10(17(21)22)7-11(12)13(18)15-8-2-1-3-9(6-8)16(19)20/h1-7H,(H,15,18).
What are the key properties of 2-iodo-5-nitro-N-(3-nitrophenyl)benzamide?
2-iodo-5-nitro-N-(3-nitrophenyl)benzamide has a molecular weight of 413.13 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-nitro-N-(3-nitrophenyl)benzamide is sourced from PubChem (CID 38925983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).