N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-iodo-5-nitrobenzamide

C13H16IN3O4 — CID 103108322

IUPACN-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-iodo-5-nitrobenzamide
SMILESCCN(C)C(=O)C(C)NC(=O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C13H16IN3O4/c1-4-16(3)13(19)8(2)15-12(18)10-7-9(17(20)21)5-6-11(10)14/h5-8H,4H2,1-3H3,(H,15,18)
InChIKeyYUICETOTESRGNJ-UHFFFAOYSA-N
MW405.19 g/mol
LogP1.80
Rot. Bonds5

About N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-iodo-5-nitrobenzamide

N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-iodo-5-nitrobenzamide (PubChem CID 103108322) has the molecular formula C13H16IN3O4 and a molecular weight of 405.19 g/mol. Its IUPAC name is N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-iodo-5-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-iodo-5-nitrobenzamide
PubChem CID103108322
Molecular FormulaC13H16IN3O4
Molecular Weight405.19 g/mol
Exact Mass405.02
IUPAC NameN-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-iodo-5-nitrobenzamide
SMILESCCN(C)C(=O)C(C)NC(=O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C13H16IN3O4/c1-4-16(3)13(19)8(2)15-12(18)10-7-9(17(20)21)5-6-11(10)14/h5-8H,4H2,1-3H3,(H,15,18)
InChIKeyYUICETOTESRGNJ-UHFFFAOYSA-N
XLogP1.80
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.19
LogP ≤ 51.80
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-(4-hydroxy-3-methylbutan-2-yl)-2-iodo-5-nitrobenzamide
CID 115771005
N-(3,3-dimethylbutan-2-yl)-2-iodo-5-nitrobenzamide
CID 113234669
N-hexan-3-yl-2-iodo-5-nitrobenzamide
CID 62046048
N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluoro-5-nitrobenzamide
CID 61041847
3-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid
CID 103925928
2-iodo-N-(1-methoxy-3-methylbutan-2-yl)-5-nitrobenzamide
CID 65049385
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-iodo-5-nitrobenzamide
CID 55684577
2-(2-amino-4-nitroanilino)-N-ethyl-N-methylpropanamide
CID 103106754
N-(3-ethylpentan-3-yl)-2-iodo-5-nitrobenzamide
CID 65039144
2-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
CID 47148658
2-iodo-N-(2-methylpropoxy)-5-nitrobenzamide
CID 113304510
1-(2-iodo-5-nitrophenyl)propan-1-one
CID 118824443

Frequently Asked Questions

What is the IUPAC name of N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-iodo-5-nitrobenzamide?
The IUPAC name of N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-iodo-5-nitrobenzamide (CID 103108322) is N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-iodo-5-nitrobenzamide.
What is the SMILES notation for N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-iodo-5-nitrobenzamide?
The canonical SMILES for N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-iodo-5-nitrobenzamide is CCN(C)C(=O)C(C)NC(=O)c1cc([N+](=O)[O-])ccc1I.
What is the InChIKey of N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-iodo-5-nitrobenzamide?
The InChIKey is YUICETOTESRGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN3O4/c1-4-16(3)13(19)8(2)15-12(18)10-7-9(17(20)21)5-6-11(10)14/h5-8H,4H2,1-3H3,(H,15,18).
What are the key properties of N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-iodo-5-nitrobenzamide?
N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-iodo-5-nitrobenzamide has a molecular weight of 405.19 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-iodo-5-nitrobenzamide is sourced from PubChem (CID 103108322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).