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

C13H17IN2O4 — CID 65049385

IUPAC2-iodo-N-(1-methoxy-3-methylbutan-2-yl)-5-nitrobenzamide
SMILESCOCC(NC(=O)c1cc([N+](=O)[O-])ccc1I)C(C)C
InChIInChI=1S/C13H17IN2O4/c1-8(2)12(7-20-3)15-13(17)10-6-9(16(18)19)4-5-11(10)14/h4-6,8,12H,7H2,1-3H3,(H,15,17)
InChIKeyOIJXDWNXAPPTCJ-UHFFFAOYSA-N
MW392.19 g/mol
LogP2.60
Rot. Bonds6

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

2-iodo-N-(1-methoxy-3-methylbutan-2-yl)-5-nitrobenzamide (PubChem CID 65049385) has the molecular formula C13H17IN2O4 and a molecular weight of 392.19 g/mol. Its IUPAC name is 2-iodo-N-(1-methoxy-3-methylbutan-2-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-iodo-N-(1-methoxy-3-methylbutan-2-yl)-5-nitrobenzamide
PubChem CID65049385
Molecular FormulaC13H17IN2O4
Molecular Weight392.19 g/mol
Exact Mass392.02
IUPAC Name2-iodo-N-(1-methoxy-3-methylbutan-2-yl)-5-nitrobenzamide
SMILESCOCC(NC(=O)c1cc([N+](=O)[O-])ccc1I)C(C)C
InChIInChI=1S/C13H17IN2O4/c1-8(2)12(7-20-3)15-13(17)10-6-9(16(18)19)4-5-11(10)14/h4-6,8,12H,7H2,1-3H3,(H,15,17)
InChIKeyOIJXDWNXAPPTCJ-UHFFFAOYSA-N
XLogP2.60
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.19
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,3-dimethylbutan-2-yl)-2-iodo-5-nitrobenzamide
CID 113234669
N-(4-hydroxy-3-methylbutan-2-yl)-2-iodo-5-nitrobenzamide
CID 115771005
2-iodo-N-(2-methylpropoxy)-5-nitrobenzamide
CID 113304510
2-amino-N-(4-methoxybutan-2-yl)-5-nitrobenzamide
CID 64605955
2-iodo-N-(1-methoxy-2-methylpropan-2-yl)-5-nitrobenzamide
CID 115606610
N-hexan-3-yl-2-iodo-5-nitrobenzamide
CID 62046048
2-methoxy-N-[(2R)-1-methoxypropan-2-yl]-5-nitrobenzamide
CID 30481637
N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-iodo-5-nitrobenzamide
CID 103108322
N-butan-2-yl-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide
CID 60793265
2-iodo-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-5-nitrobenzamide
CID 55785975
3-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid
CID 103925928
2-(ethylamino)-N-(2-methylpentan-3-yl)-5-nitrobenzamide
CID 62181755

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-(1-methoxy-3-methylbutan-2-yl)-5-nitrobenzamide?
The IUPAC name of 2-iodo-N-(1-methoxy-3-methylbutan-2-yl)-5-nitrobenzamide (CID 65049385) is 2-iodo-N-(1-methoxy-3-methylbutan-2-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-iodo-N-(1-methoxy-3-methylbutan-2-yl)-5-nitrobenzamide?
The canonical SMILES for 2-iodo-N-(1-methoxy-3-methylbutan-2-yl)-5-nitrobenzamide is COCC(NC(=O)c1cc([N+](=O)[O-])ccc1I)C(C)C.
What is the InChIKey of 2-iodo-N-(1-methoxy-3-methylbutan-2-yl)-5-nitrobenzamide?
The InChIKey is OIJXDWNXAPPTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O4/c1-8(2)12(7-20-3)15-13(17)10-6-9(16(18)19)4-5-11(10)14/h4-6,8,12H,7H2,1-3H3,(H,15,17).
What are the key properties of 2-iodo-N-(1-methoxy-3-methylbutan-2-yl)-5-nitrobenzamide?
2-iodo-N-(1-methoxy-3-methylbutan-2-yl)-5-nitrobenzamide has a molecular weight of 392.19 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-(1-methoxy-3-methylbutan-2-yl)-5-nitrobenzamide is sourced from PubChem (CID 65049385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).