N-(6-hydroxyhexyl)-2-iodo-5-nitrobenzamide

C13H17IN2O4 — CID 103919166

IUPACN-(6-hydroxyhexyl)-2-iodo-5-nitrobenzamide
SMILESO=C(NCCCCCCO)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C13H17IN2O4/c14-12-6-5-10(16(19)20)9-11(12)13(18)15-7-3-1-2-4-8-17/h5-6,9,17H,1-4,7-8H2,(H,15,18)
InChIKeyXZUWSSWGUKNVOS-UHFFFAOYSA-N
MW392.19 g/mol
LogP2.48
Rot. Bonds8

About N-(6-hydroxyhexyl)-2-iodo-5-nitrobenzamide

N-(6-hydroxyhexyl)-2-iodo-5-nitrobenzamide (PubChem CID 103919166) has the molecular formula C13H17IN2O4 and a molecular weight of 392.19 g/mol. Its IUPAC name is N-(6-hydroxyhexyl)-2-iodo-5-nitrobenzamide.

Molecular Properties

Compound NameN-(6-hydroxyhexyl)-2-iodo-5-nitrobenzamide
PubChem CID103919166
Molecular FormulaC13H17IN2O4
Molecular Weight392.19 g/mol
Exact Mass392.02
IUPAC NameN-(6-hydroxyhexyl)-2-iodo-5-nitrobenzamide
SMILESO=C(NCCCCCCO)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C13H17IN2O4/c14-12-6-5-10(16(19)20)9-11(12)13(18)15-7-3-1-2-4-8-17/h5-6,9,17H,1-4,7-8H2,(H,15,18)
InChIKeyXZUWSSWGUKNVOS-UHFFFAOYSA-N
XLogP2.48
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.19
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

6-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid
CID 103790827
2-chloro-N-(6-hydroxyhexyl)-4-nitrobenzamide
CID 103919226
2-fluoro-N-(5-hydroxypentyl)-4-nitrobenzamide
CID 107318410
2-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
CID 43808767
5-chloro-N-(5-hydroxypentyl)-2-iodobenzamide
CID 107342948
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
N-(5-hydroxypentyl)-2-iodobenzamide
CID 107317870
2-chloro-N-(4-hydroxybutyl)-3,5-dinitrobenzamide
CID 86048453
2-chloro-N-heptyl-5-nitrobenzamide
CID 5111149
2-bromo-5-nitro-N-octylbenzamide
CID 115567380
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152
3-[(2-iodo-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 103791319

Frequently Asked Questions

What is the IUPAC name of N-(6-hydroxyhexyl)-2-iodo-5-nitrobenzamide?
The IUPAC name of N-(6-hydroxyhexyl)-2-iodo-5-nitrobenzamide (CID 103919166) is N-(6-hydroxyhexyl)-2-iodo-5-nitrobenzamide.
What is the SMILES notation for N-(6-hydroxyhexyl)-2-iodo-5-nitrobenzamide?
The canonical SMILES for N-(6-hydroxyhexyl)-2-iodo-5-nitrobenzamide is O=C(NCCCCCCO)c1cc([N+](=O)[O-])ccc1I.
What is the InChIKey of N-(6-hydroxyhexyl)-2-iodo-5-nitrobenzamide?
The InChIKey is XZUWSSWGUKNVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O4/c14-12-6-5-10(16(19)20)9-11(12)13(18)15-7-3-1-2-4-8-17/h5-6,9,17H,1-4,7-8H2,(H,15,18).
What are the key properties of N-(6-hydroxyhexyl)-2-iodo-5-nitrobenzamide?
N-(6-hydroxyhexyl)-2-iodo-5-nitrobenzamide has a molecular weight of 392.19 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-hydroxyhexyl)-2-iodo-5-nitrobenzamide is sourced from PubChem (CID 103919166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).