N-tert-butyl-2,3,5-triiodobenzamide

C11H12I3NO — CID 60629696

IUPACN-tert-butyl-2,3,5-triiodobenzamide
SMILESCC(C)(C)NC(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C11H12I3NO/c1-11(2,3)15-10(16)7-4-6(12)5-8(13)9(7)14/h4-5H,1-3H3,(H,15,16)
InChIKeyJBAYGBDKPULWPT-UHFFFAOYSA-N
MW554.94 g/mol
LogP4.03
Rot. Bonds1

About N-tert-butyl-2,3,5-triiodobenzamide

N-tert-butyl-2,3,5-triiodobenzamide (PubChem CID 60629696) has the molecular formula C11H12I3NO and a molecular weight of 554.94 g/mol. Its IUPAC name is N-tert-butyl-2,3,5-triiodobenzamide.

Molecular Properties

Compound NameN-tert-butyl-2,3,5-triiodobenzamide
PubChem CID60629696
Molecular FormulaC11H12I3NO
Molecular Weight554.94 g/mol
Exact Mass554.81
IUPAC NameN-tert-butyl-2,3,5-triiodobenzamide
SMILESCC(C)(C)NC(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C11H12I3NO/c1-11(2,3)15-10(16)7-4-6(12)5-8(13)9(7)14/h4-5H,1-3H3,(H,15,16)
InChIKeyJBAYGBDKPULWPT-UHFFFAOYSA-N
XLogP4.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.94
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2,2,3-trimethyl-3-[(2,3,5-triiodobenzoyl)amino]butanoic acid
CID 65261315
2,3,5-triiodobenzohydrazide
CID 15515243
1-(2,3,5-triiodophenyl)ethanone
CID 66827286
1-N,2-N,4-N,5-N-tetratert-butylbenzene-1,2,4,5-tetracarboxamide
CID 141420303
2,3,5-triiodo-N-propylbenzamide
CID 54149296
4-[(2,3,5-triiodobenzoyl)amino]benzoic acid
CID 63405162
3-methyl-2-[[(2,3,5-triiodobenzoyl)amino]methyl]butanoic acid
CID 65220471
(2S)-3-methyl-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid
CID 63404941
N-tert-butyl-2-cyano-5-iodobenzamide
CID 59282720
2,3,5-triiodo-N-prop-2-enylbenzamide
CID 4551510
N-cyclopentyl-2,3,5-triiodobenzamide
CID 60631264
2,3,5-triiodo-N-(2-iodophenyl)sulfonylbenzamide
CID 152996078

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2,3,5-triiodobenzamide?
The IUPAC name of N-tert-butyl-2,3,5-triiodobenzamide (CID 60629696) is N-tert-butyl-2,3,5-triiodobenzamide.
What is the SMILES notation for N-tert-butyl-2,3,5-triiodobenzamide?
The canonical SMILES for N-tert-butyl-2,3,5-triiodobenzamide is CC(C)(C)NC(=O)c1cc(I)cc(I)c1I.
What is the InChIKey of N-tert-butyl-2,3,5-triiodobenzamide?
The InChIKey is JBAYGBDKPULWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12I3NO/c1-11(2,3)15-10(16)7-4-6(12)5-8(13)9(7)14/h4-5H,1-3H3,(H,15,16).
What are the key properties of N-tert-butyl-2,3,5-triiodobenzamide?
N-tert-butyl-2,3,5-triiodobenzamide has a molecular weight of 554.94 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2,3,5-triiodobenzamide is sourced from PubChem (CID 60629696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).