2-ethoxy-N-(1-iodo-3-methylbutan-2-yl)-3-nitrobenzamide

C14H19IN2O4 — CID 107859998

IUPAC2-ethoxy-N-(1-iodo-3-methylbutan-2-yl)-3-nitrobenzamide
SMILESCCOc1c(C(=O)NC(CI)C(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H19IN2O4/c1-4-21-13-10(6-5-7-12(13)17(19)20)14(18)16-11(8-15)9(2)3/h5-7,9,11H,4,8H2,1-3H3,(H,16,18)
InChIKeyUITCRHWTUPXNOX-UHFFFAOYSA-N
MW406.22 g/mol
LogP3.18
Rot. Bonds7

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

2-ethoxy-N-(1-iodo-3-methylbutan-2-yl)-3-nitrobenzamide (PubChem CID 107859998) has the molecular formula C14H19IN2O4 and a molecular weight of 406.22 g/mol. Its IUPAC name is 2-ethoxy-N-(1-iodo-3-methylbutan-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-ethoxy-N-(1-iodo-3-methylbutan-2-yl)-3-nitrobenzamide
PubChem CID107859998
Molecular FormulaC14H19IN2O4
Molecular Weight406.22 g/mol
Exact Mass406.04
IUPAC Name2-ethoxy-N-(1-iodo-3-methylbutan-2-yl)-3-nitrobenzamide
SMILESCCOc1c(C(=O)NC(CI)C(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H19IN2O4/c1-4-21-13-10(6-5-7-12(13)17(19)20)14(18)16-11(8-15)9(2)3/h5-7,9,11H,4,8H2,1-3H3,(H,16,18)
InChIKeyUITCRHWTUPXNOX-UHFFFAOYSA-N
XLogP3.18
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.22
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-but-3-yn-2-yl-2-ethoxy-3-nitrobenzamide
CID 114419001
N-but-3-ynyl-2-ethoxy-3-nitrobenzamide
CID 113386676
2-(ethylamino)-N-(2-methylpentan-3-yl)-3-nitrobenzamide
CID 115936610
N-(1-bromo-3-methylbutan-2-yl)-2-methyl-3-nitrobenzamide
CID 113276013
N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-3-nitrobenzamide
CID 104981317
3-hydroxy-N-(1-iodo-3-methylbutan-2-yl)-2-methylbenzamide
CID 107859822
2,6-dihydroxy-N-(1-iodo-3-methylbutan-2-yl)benzamide
CID 107859798
8-nitro-N-propan-2-ylnaphthalene-1-carboxamide
CID 163233016
2-nitro-N-(3-oxobutan-2-yl)benzamide
CID 64997071
2-chloro-N-(1-iodo-3-methylbutan-2-yl)-3-methylbenzamide
CID 107859884
heptyl 2-[(3-nitro-2-phenylmethoxybenzoyl)amino]propanoate
CID 139920460
1-(2-ethoxy-3-nitrophenyl)propan-2-one
CID 118824526

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-(1-iodo-3-methylbutan-2-yl)-3-nitrobenzamide?
The IUPAC name of 2-ethoxy-N-(1-iodo-3-methylbutan-2-yl)-3-nitrobenzamide (CID 107859998) is 2-ethoxy-N-(1-iodo-3-methylbutan-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 2-ethoxy-N-(1-iodo-3-methylbutan-2-yl)-3-nitrobenzamide?
The canonical SMILES for 2-ethoxy-N-(1-iodo-3-methylbutan-2-yl)-3-nitrobenzamide is CCOc1c(C(=O)NC(CI)C(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of 2-ethoxy-N-(1-iodo-3-methylbutan-2-yl)-3-nitrobenzamide?
The InChIKey is UITCRHWTUPXNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IN2O4/c1-4-21-13-10(6-5-7-12(13)17(19)20)14(18)16-11(8-15)9(2)3/h5-7,9,11H,4,8H2,1-3H3,(H,16,18).
What are the key properties of 2-ethoxy-N-(1-iodo-3-methylbutan-2-yl)-3-nitrobenzamide?
2-ethoxy-N-(1-iodo-3-methylbutan-2-yl)-3-nitrobenzamide has a molecular weight of 406.22 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-(1-iodo-3-methylbutan-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 107859998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).