3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide

C13H17BrN2O4 — CID 103919327

IUPAC3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide
SMILESO=C(NCCCCCCO)c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17BrN2O4/c14-11-7-10(8-12(9-11)16(19)20)13(18)15-5-3-1-2-4-6-17/h7-9,17H,1-6H2,(H,15,18)
InChIKeyTVGOWPRLPPOQIR-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.64
Rot. Bonds8

About 3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide

3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide (PubChem CID 103919327) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide
PubChem CID103919327
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide
SMILESO=C(NCCCCCCO)c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17BrN2O4/c14-11-7-10(8-12(9-11)16(19)20)13(18)15-5-3-1-2-4-6-17/h7-9,17H,1-6H2,(H,15,18)
InChIKeyTVGOWPRLPPOQIR-UHFFFAOYSA-N
XLogP2.64
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
3-bromo-N-hex-5-ynyl-5-nitrobenzamide
CID 113267943
3-fluoro-N-(5-hydroxypentyl)-5-nitrobenzamide
CID 107318892
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
3-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
CID 81448854
3-bromo-5-chloro-N-(5-hydroxypentyl)benzamide
CID 107342962
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
3-amino-5-bromo-N-(4-hydroxybutyl)benzamide
CID 106840118
3-bromo-N-[(2R)-2-hydroxypropyl]-5-nitrobenzamide
CID 83032262
methyl 3-(hexylcarbamoyl)-5-nitrobenzoate
CID 3522987

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide?
The IUPAC name of 3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide (CID 103919327) is 3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide.
What is the SMILES notation for 3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide?
The canonical SMILES for 3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide is O=C(NCCCCCCO)c1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide?
The InChIKey is TVGOWPRLPPOQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c14-11-7-10(8-12(9-11)16(19)20)13(18)15-5-3-1-2-4-6-17/h7-9,17H,1-6H2,(H,15,18).
What are the key properties of 3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide?
3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide has a molecular weight of 345.19 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide is sourced from PubChem (CID 103919327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).