3-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide

C13H17BrN2O4 — CID 103820509

IUPAC3-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide
SMILESCC(C)C(CCO)NC(=O)c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17BrN2O4/c1-8(2)12(3-4-17)15-13(18)9-5-10(14)7-11(6-9)16(19)20/h5-8,12,17H,3-4H2,1-2H3,(H,15,18)
InChIKeyYALNZKMWGZKPLF-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.49
Rot. Bonds6

About 3-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide

3-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide (PubChem CID 103820509) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 3-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide
PubChem CID103820509
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name3-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide
SMILESCC(C)C(CCO)NC(=O)c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17BrN2O4/c1-8(2)12(3-4-17)15-13(18)9-5-10(14)7-11(6-9)16(19)20/h5-8,12,17H,3-4H2,1-2H3,(H,15,18)
InChIKeyYALNZKMWGZKPLF-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

3-bromo-N-(1-iodo-3-methylbutan-2-yl)-5-nitrobenzamide
CID 114010023
N-(1-hydroxy-4-methylpentan-3-yl)-4-nitrobenzamide
CID 103751033
3-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-5-methylbenzamide
CID 104860295
3,5-dibromo-N-(1-hydroxy-3-methylbutan-2-yl)benzamide
CID 107973108
3-bromo-N-[2-(2-hydroxyethyl)pentyl]-5-nitrobenzamide
CID 103819803
3-bromo-N-(1-bromobutan-2-yl)-5-nitrobenzamide
CID 114307736
(2R)-2-[(3-bromo-5-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926545
3-bromo-N-[(2R)-2-hydroxypropyl]-5-nitrobenzamide
CID 83032262
N-(1-bromo-3-methylbutan-2-yl)-3-fluoro-5-nitrobenzamide
CID 113276022
3,5-dibromo-N-(2-methylpentan-3-yl)benzamide
CID 107980373
N-(1-bromo-4-methylpentan-3-yl)-3-nitrobenzamide
CID 114177838
3-bromo-N-(2-methylpropoxy)-5-nitrobenzamide
CID 115409904

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide?
The IUPAC name of 3-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide (CID 103820509) is 3-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide.
What is the SMILES notation for 3-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide?
The canonical SMILES for 3-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide is CC(C)C(CCO)NC(=O)c1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide?
The InChIKey is YALNZKMWGZKPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-8(2)12(3-4-17)15-13(18)9-5-10(14)7-11(6-9)16(19)20/h5-8,12,17H,3-4H2,1-2H3,(H,15,18).
What are the key properties of 3-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide?
3-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-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 3-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide is sourced from PubChem (CID 103820509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).