N-hexan-3-yl-2-iodo-5-nitrobenzamide

C13H17IN2O3 — CID 62046048

IUPACN-hexan-3-yl-2-iodo-5-nitrobenzamide
SMILESCCCC(CC)NC(=O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C13H17IN2O3/c1-3-5-9(4-2)15-13(17)11-8-10(16(18)19)6-7-12(11)14/h6-9H,3-5H2,1-2H3,(H,15,17)
InChIKeyYUGUOGUJNONJNU-UHFFFAOYSA-N
MW376.19 g/mol
LogP3.51
Rot. Bonds6

About N-hexan-3-yl-2-iodo-5-nitrobenzamide

N-hexan-3-yl-2-iodo-5-nitrobenzamide (PubChem CID 62046048) has the molecular formula C13H17IN2O3 and a molecular weight of 376.19 g/mol. Its IUPAC name is N-hexan-3-yl-2-iodo-5-nitrobenzamide.

Molecular Properties

Compound NameN-hexan-3-yl-2-iodo-5-nitrobenzamide
PubChem CID62046048
Molecular FormulaC13H17IN2O3
Molecular Weight376.19 g/mol
Exact Mass376.03
IUPAC NameN-hexan-3-yl-2-iodo-5-nitrobenzamide
SMILESCCCC(CC)NC(=O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C13H17IN2O3/c1-3-5-9(4-2)15-13(17)11-8-10(16(18)19)6-7-12(11)14/h6-9H,3-5H2,1-2H3,(H,15,17)
InChIKeyYUGUOGUJNONJNU-UHFFFAOYSA-N
XLogP3.51
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 53.51
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

3-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid
CID 103925928
2-amino-3-chloro-N-hexan-3-yl-5-nitrobenzamide
CID 107200144
N-hexan-3-yl-3,5-dinitrobenzamide
CID 140574363
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
1-(2-iodo-5-nitrophenyl)propan-1-one
CID 118824443
2-chloro-N-(1-methylsulfanylbutan-2-yl)-5-nitrobenzamide
CID 113351028
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-bromo-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide
CID 94056788
2-iodo-N-(1-methoxy-3-methylbutan-2-yl)-5-nitrobenzamide
CID 65049385
2-amino-5-nitro-N-[(3R)-1,1,1-trifluoropentan-3-yl]benzamide
CID 129358451

Frequently Asked Questions

What is the IUPAC name of N-hexan-3-yl-2-iodo-5-nitrobenzamide?
The IUPAC name of N-hexan-3-yl-2-iodo-5-nitrobenzamide (CID 62046048) is N-hexan-3-yl-2-iodo-5-nitrobenzamide.
What is the SMILES notation for N-hexan-3-yl-2-iodo-5-nitrobenzamide?
The canonical SMILES for N-hexan-3-yl-2-iodo-5-nitrobenzamide is CCCC(CC)NC(=O)c1cc([N+](=O)[O-])ccc1I.
What is the InChIKey of N-hexan-3-yl-2-iodo-5-nitrobenzamide?
The InChIKey is YUGUOGUJNONJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O3/c1-3-5-9(4-2)15-13(17)11-8-10(16(18)19)6-7-12(11)14/h6-9H,3-5H2,1-2H3,(H,15,17).
What are the key properties of N-hexan-3-yl-2-iodo-5-nitrobenzamide?
N-hexan-3-yl-2-iodo-5-nitrobenzamide has a molecular weight of 376.19 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexan-3-yl-2-iodo-5-nitrobenzamide is sourced from PubChem (CID 62046048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).