2-bromo-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide

C13H17BrN2O4 — CID 107151855

IUPAC2-bromo-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide
SMILESCC(C)CC(O)CNC(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C13H17BrN2O4/c1-8(2)5-10(17)7-15-13(18)11-6-9(16(19)20)3-4-12(11)14/h3-4,6,8,10,17H,5,7H2,1-2H3,(H,15,18)
InChIKeyMQKSGBURYCFKAM-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.49
Rot. Bonds6

About 2-bromo-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide

2-bromo-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide (PubChem CID 107151855) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 2-bromo-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-bromo-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide
PubChem CID107151855
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name2-bromo-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide
SMILESCC(C)CC(O)CNC(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C13H17BrN2O4/c1-8(2)5-10(17)7-15-13(18)11-6-9(16(19)20)3-4-12(11)14/h3-4,6,8,10,17H,5,7H2,1-2H3,(H,15,18)
InChIKeyMQKSGBURYCFKAM-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

2-bromo-N-(2,3-dihydroxypropyl)-5-nitrobenzamide
CID 66177095
2-bromo-N-(2-methoxypropyl)-5-nitrobenzamide
CID 102697779
2-bromo-N-[2-methyl-3-(methylamino)propyl]-5-nitrobenzamide
CID 115302619
2,3-dichloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 107189674
2-bromo-N-(2,2-diethoxyethyl)-5-nitrobenzamide
CID 79538296
N-(2-hydroxy-4-methylpentyl)-3-nitrobenzamide
CID 103771399
2-bromo-5-nitro-N-octylbenzamide
CID 115567380
N-(2-chloropropyl)-2-methyl-5-nitrobenzamide
CID 114296579
(2R)-2-[(2-bromo-5-nitrobenzoyl)amino]propanoic acid
CID 78979087
2-bromo-5-nitro-N-[2-(propylamino)ethyl]benzamide
CID 62657860
2-bromo-N-(4-cyanobutyl)-5-nitrobenzamide
CID 63284303
2-bromo-N-[(1-ethylcyclopentyl)methyl]-5-nitrobenzamide
CID 103766411

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide?
The IUPAC name of 2-bromo-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide (CID 107151855) is 2-bromo-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide.
What is the SMILES notation for 2-bromo-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide?
The canonical SMILES for 2-bromo-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide is CC(C)CC(O)CNC(=O)c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 2-bromo-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide?
The InChIKey is MQKSGBURYCFKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-8(2)5-10(17)7-15-13(18)11-6-9(16(19)20)3-4-12(11)14/h3-4,6,8,10,17H,5,7H2,1-2H3,(H,15,18).
What are the key properties of 2-bromo-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide?
2-bromo-N-(2-hydroxy-4-methylpentyl)-5-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 2-bromo-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide is sourced from PubChem (CID 107151855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).