3-bromo-N-(1-iodo-3-methylbutan-2-yl)-5-nitrobenzamide

C12H14BrIN2O3 — CID 114010023

IUPAC3-bromo-N-(1-iodo-3-methylbutan-2-yl)-5-nitrobenzamide
SMILESCC(C)C(CI)NC(=O)c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14BrIN2O3/c1-7(2)11(6-14)15-12(17)8-3-9(13)5-10(4-8)16(18)19/h3-5,7,11H,6H2,1-2H3,(H,15,17)
InChIKeyJPWWBDZZDIUFLZ-UHFFFAOYSA-N
MW441.06 g/mol
LogP3.55
Rot. Bonds5

About 3-bromo-N-(1-iodo-3-methylbutan-2-yl)-5-nitrobenzamide

3-bromo-N-(1-iodo-3-methylbutan-2-yl)-5-nitrobenzamide (PubChem CID 114010023) has the molecular formula C12H14BrIN2O3 and a molecular weight of 441.06 g/mol. Its IUPAC name is 3-bromo-N-(1-iodo-3-methylbutan-2-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-bromo-N-(1-iodo-3-methylbutan-2-yl)-5-nitrobenzamide
PubChem CID114010023
Molecular FormulaC12H14BrIN2O3
Molecular Weight441.06 g/mol
Exact Mass439.92
IUPAC Name3-bromo-N-(1-iodo-3-methylbutan-2-yl)-5-nitrobenzamide
SMILESCC(C)C(CI)NC(=O)c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14BrIN2O3/c1-7(2)11(6-14)15-12(17)8-3-9(13)5-10(4-8)16(18)19/h3-5,7,11H,6H2,1-2H3,(H,15,17)
InChIKeyJPWWBDZZDIUFLZ-UHFFFAOYSA-N
XLogP3.55
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.06
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide
CID 103820509
3-bromo-N-(1-bromobutan-2-yl)-5-nitrobenzamide
CID 114307736
3,5-dibromo-N-(1-hydroxy-3-methylbutan-2-yl)benzamide
CID 107973108
(2R)-2-[(3-bromo-5-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926545
3-bromo-N-[(2R)-2-hydroxypropyl]-5-nitrobenzamide
CID 83032262
N-(1-bromo-3-methylbutan-2-yl)-3-fluoro-5-nitrobenzamide
CID 113276022
3,5-dibromo-N-(2-methylpentan-3-yl)benzamide
CID 107980373
3-bromo-N-(2-methylpropoxy)-5-nitrobenzamide
CID 115409904
N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide
CID 86117687
N-(1-iodo-3-methylbutan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 114010018
3-bromo-N-(2-chlorobutyl)-5-nitrobenzamide
CID 113492849
1-N,3-N-bis[1-(4-bromophenyl)ethyl]-5-nitrobenzene-1,3-dicarboxamide
CID 23741423

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-iodo-3-methylbutan-2-yl)-5-nitrobenzamide?
The IUPAC name of 3-bromo-N-(1-iodo-3-methylbutan-2-yl)-5-nitrobenzamide (CID 114010023) is 3-bromo-N-(1-iodo-3-methylbutan-2-yl)-5-nitrobenzamide.
What is the SMILES notation for 3-bromo-N-(1-iodo-3-methylbutan-2-yl)-5-nitrobenzamide?
The canonical SMILES for 3-bromo-N-(1-iodo-3-methylbutan-2-yl)-5-nitrobenzamide is CC(C)C(CI)NC(=O)c1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-N-(1-iodo-3-methylbutan-2-yl)-5-nitrobenzamide?
The InChIKey is JPWWBDZZDIUFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrIN2O3/c1-7(2)11(6-14)15-12(17)8-3-9(13)5-10(4-8)16(18)19/h3-5,7,11H,6H2,1-2H3,(H,15,17).
What are the key properties of 3-bromo-N-(1-iodo-3-methylbutan-2-yl)-5-nitrobenzamide?
3-bromo-N-(1-iodo-3-methylbutan-2-yl)-5-nitrobenzamide has a molecular weight of 441.06 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-iodo-3-methylbutan-2-yl)-5-nitrobenzamide is sourced from PubChem (CID 114010023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).