N-(1-bromo-3-methylpentan-3-yl)-2-nitrobenzamide

C13H17BrN2O3 — CID 106169348

IUPACN-(1-bromo-3-methylpentan-3-yl)-2-nitrobenzamide
SMILESCCC(C)(CCBr)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O3/c1-3-13(2,8-9-14)15-12(17)10-6-4-5-7-11(10)16(18)19/h4-7H,3,8-9H2,1-2H3,(H,15,17)
InChIKeyCAFDXEJQCMPWJZ-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.28
Rot. Bonds6

About N-(1-bromo-3-methylpentan-3-yl)-2-nitrobenzamide

N-(1-bromo-3-methylpentan-3-yl)-2-nitrobenzamide (PubChem CID 106169348) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is N-(1-bromo-3-methylpentan-3-yl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1-bromo-3-methylpentan-3-yl)-2-nitrobenzamide
PubChem CID106169348
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC NameN-(1-bromo-3-methylpentan-3-yl)-2-nitrobenzamide
SMILESCCC(C)(CCBr)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O3/c1-3-13(2,8-9-14)15-12(17)10-6-4-5-7-11(10)16(18)19/h4-7H,3,8-9H2,1-2H3,(H,15,17)
InChIKeyCAFDXEJQCMPWJZ-UHFFFAOYSA-N
XLogP3.28
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(1-bromo-3-methylpentan-3-yl)-3-methyl-2-nitrobenzamide
CID 106169517
N-(1-hydroxy-2-methylbutan-2-yl)-2-nitrobenzamide
CID 64557384
N-[3-(chloromethyl)pentan-3-yl]-2-nitrobenzamide
CID 114304453
2-hydrazinyl-N-(3-methylpentan-3-yl)-3-nitrobenzamide
CID 106331395
N-(1-bromo-3-methylpentan-3-yl)-2-hydroxy-3-methoxybenzamide
CID 114153212
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-nitrobenzamide
CID 107845705
4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-2-nitrobenzamide
CID 103945607
N-(3,3-dimethyl-2-oxobutyl)-2-nitrobenzamide
CID 64991410
N'-tert-butyl-2-nitrobenzohydrazide
CID 15617770
3-chloro-N-(3-methylpentan-3-yl)-2-nitrobenzamide
CID 103738044
N-(1-bromo-3-methylpentan-3-yl)-1,3-dimethylpyrazole-4-carboxamide
CID 106168814
N-tert-butyl-2-[(2-nitrobenzoyl)amino]benzamide
CID 4264327

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methylpentan-3-yl)-2-nitrobenzamide?
The IUPAC name of N-(1-bromo-3-methylpentan-3-yl)-2-nitrobenzamide (CID 106169348) is N-(1-bromo-3-methylpentan-3-yl)-2-nitrobenzamide.
What is the SMILES notation for N-(1-bromo-3-methylpentan-3-yl)-2-nitrobenzamide?
The canonical SMILES for N-(1-bromo-3-methylpentan-3-yl)-2-nitrobenzamide is CCC(C)(CCBr)NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(1-bromo-3-methylpentan-3-yl)-2-nitrobenzamide?
The InChIKey is CAFDXEJQCMPWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-3-13(2,8-9-14)15-12(17)10-6-4-5-7-11(10)16(18)19/h4-7H,3,8-9H2,1-2H3,(H,15,17).
What are the key properties of N-(1-bromo-3-methylpentan-3-yl)-2-nitrobenzamide?
N-(1-bromo-3-methylpentan-3-yl)-2-nitrobenzamide has a molecular weight of 329.19 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methylpentan-3-yl)-2-nitrobenzamide is sourced from PubChem (CID 106169348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).