4-bromo-N-(4-hydroxy-2-methylpentyl)-2-nitrobenzamide

C13H17BrN2O4 — CID 111859448

IUPAC4-bromo-N-(4-hydroxy-2-methylpentyl)-2-nitrobenzamide
SMILESCC(O)CC(C)CNC(=O)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O4/c1-8(5-9(2)17)7-15-13(18)11-4-3-10(14)6-12(11)16(19)20/h3-4,6,8-9,17H,5,7H2,1-2H3,(H,15,18)
InChIKeyDYWBHNDVAQSMMZ-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.49
Rot. Bonds6

About 4-bromo-N-(4-hydroxy-2-methylpentyl)-2-nitrobenzamide

4-bromo-N-(4-hydroxy-2-methylpentyl)-2-nitrobenzamide (PubChem CID 111859448) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 4-bromo-N-(4-hydroxy-2-methylpentyl)-2-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-(4-hydroxy-2-methylpentyl)-2-nitrobenzamide
PubChem CID111859448
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name4-bromo-N-(4-hydroxy-2-methylpentyl)-2-nitrobenzamide
SMILESCC(O)CC(C)CNC(=O)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O4/c1-8(5-9(2)17)7-15-13(18)11-4-3-10(14)6-12(11)16(19)20/h3-4,6,8-9,17H,5,7H2,1-2H3,(H,15,18)
InChIKeyDYWBHNDVAQSMMZ-UHFFFAOYSA-N
XLogP2.49
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-hydroxy-N-(4-hydroxy-2-methylpentyl)benzamide
CID 111662219
4-bromo-N-(3-hydroxy-4-methylpentyl)-2-nitrobenzamide
CID 111859455
N-[(2R,4R)-4-hydroxy-2-methylpentyl]-2-(methylamino)-3-nitropyridine-4-carboxamide
CID 124881918
N-[(2S,4R)-4-hydroxy-2-methylpentyl]-2-(methylamino)-3-nitropyridine-4-carboxamide
CID 124881906
4-chloro-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide
CID 81479371
N-[(2R,4S)-4-hydroxy-2-methylpentyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 95775169
N-(3-bromo-2-methylpropyl)-4,5-difluoro-2-nitrobenzamide
CID 114313326
N-(2-methyl-4-oxobutyl)-2-nitrobenzamide
CID 175276651
1-[[(4-bromo-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120543747
4-bromo-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-nitrobenzamide;hydrochloride
CID 120948188
5-bromo-N-[(2S)-2-hydroxypropyl]-2-iodobenzamide
CID 83058588
4-bromo-2-fluoro-N-(2-methylbutyl)benzamide
CID 55210019

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-hydroxy-2-methylpentyl)-2-nitrobenzamide?
The IUPAC name of 4-bromo-N-(4-hydroxy-2-methylpentyl)-2-nitrobenzamide (CID 111859448) is 4-bromo-N-(4-hydroxy-2-methylpentyl)-2-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-(4-hydroxy-2-methylpentyl)-2-nitrobenzamide?
The canonical SMILES for 4-bromo-N-(4-hydroxy-2-methylpentyl)-2-nitrobenzamide is CC(O)CC(C)CNC(=O)c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-N-(4-hydroxy-2-methylpentyl)-2-nitrobenzamide?
The InChIKey is DYWBHNDVAQSMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-8(5-9(2)17)7-15-13(18)11-4-3-10(14)6-12(11)16(19)20/h3-4,6,8-9,17H,5,7H2,1-2H3,(H,15,18).
What are the key properties of 4-bromo-N-(4-hydroxy-2-methylpentyl)-2-nitrobenzamide?
4-bromo-N-(4-hydroxy-2-methylpentyl)-2-nitrobenzamide has a molecular weight of 345.19 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-hydroxy-2-methylpentyl)-2-nitrobenzamide is sourced from PubChem (CID 111859448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).