N-(3,3-dimethylbutan-2-yl)-2-iodo-5-nitrobenzamide

C13H17IN2O3 — CID 113234669

IUPACN-(3,3-dimethylbutan-2-yl)-2-iodo-5-nitrobenzamide
SMILESCC(NC(=O)c1cc([N+](=O)[O-])ccc1I)C(C)(C)C
InChIInChI=1S/C13H17IN2O3/c1-8(13(2,3)4)15-12(17)10-7-9(16(18)19)5-6-11(10)14/h5-8H,1-4H3,(H,15,17)
InChIKeyFIMSZWBFNTWILU-UHFFFAOYSA-N
MW376.19 g/mol
LogP3.36
Rot. Bonds3

About N-(3,3-dimethylbutan-2-yl)-2-iodo-5-nitrobenzamide

N-(3,3-dimethylbutan-2-yl)-2-iodo-5-nitrobenzamide (PubChem CID 113234669) has the molecular formula C13H17IN2O3 and a molecular weight of 376.19 g/mol. Its IUPAC name is N-(3,3-dimethylbutan-2-yl)-2-iodo-5-nitrobenzamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutan-2-yl)-2-iodo-5-nitrobenzamide
PubChem CID113234669
Molecular FormulaC13H17IN2O3
Molecular Weight376.19 g/mol
Exact Mass376.03
IUPAC NameN-(3,3-dimethylbutan-2-yl)-2-iodo-5-nitrobenzamide
SMILESCC(NC(=O)c1cc([N+](=O)[O-])ccc1I)C(C)(C)C
InChIInChI=1S/C13H17IN2O3/c1-8(13(2,3)4)15-12(17)10-7-9(16(18)19)5-6-11(10)14/h5-8H,1-4H3,(H,15,17)
InChIKeyFIMSZWBFNTWILU-UHFFFAOYSA-N
XLogP3.36
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-hydroxy-3-methylbutan-2-yl)-2-iodo-5-nitrobenzamide
CID 115771005
2-iodo-N-(1-methoxy-3-methylbutan-2-yl)-5-nitrobenzamide
CID 65049385
2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitropyridine-3-carboxamide
CID 104592038
N-hexan-3-yl-2-iodo-5-nitrobenzamide
CID 62046048
N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-iodo-5-nitrobenzamide
CID 103108322
N-(3-ethylpentan-3-yl)-2-iodo-5-nitrobenzamide
CID 65039144
2-iodo-N-(2-methylpropoxy)-5-nitrobenzamide
CID 113304510
3-[(2-iodo-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 103791319
3-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid
CID 103925928
2-iodo-N-(1-methoxy-2-methylpropan-2-yl)-5-nitrobenzamide
CID 115606610
2-iodo-N-(4-methyloxan-4-yl)-5-nitrobenzamide
CID 115759649
2-iodo-5-nitrobenzoic acid
CID 3848745

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutan-2-yl)-2-iodo-5-nitrobenzamide?
The IUPAC name of N-(3,3-dimethylbutan-2-yl)-2-iodo-5-nitrobenzamide (CID 113234669) is N-(3,3-dimethylbutan-2-yl)-2-iodo-5-nitrobenzamide.
What is the SMILES notation for N-(3,3-dimethylbutan-2-yl)-2-iodo-5-nitrobenzamide?
The canonical SMILES for N-(3,3-dimethylbutan-2-yl)-2-iodo-5-nitrobenzamide is CC(NC(=O)c1cc([N+](=O)[O-])ccc1I)C(C)(C)C.
What is the InChIKey of N-(3,3-dimethylbutan-2-yl)-2-iodo-5-nitrobenzamide?
The InChIKey is FIMSZWBFNTWILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O3/c1-8(13(2,3)4)15-12(17)10-7-9(16(18)19)5-6-11(10)14/h5-8H,1-4H3,(H,15,17).
What are the key properties of N-(3,3-dimethylbutan-2-yl)-2-iodo-5-nitrobenzamide?
N-(3,3-dimethylbutan-2-yl)-2-iodo-5-nitrobenzamide has a molecular weight of 376.19 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutan-2-yl)-2-iodo-5-nitrobenzamide is sourced from PubChem (CID 113234669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).