N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methyl-4-nitrobenzamide

C13H16Br2N2O3 — CID 107867842

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methyl-4-nitrobenzamide
SMILESCCC(CBr)(CBr)NC(=O)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H16Br2N2O3/c1-3-13(7-14,8-15)16-12(18)11-5-4-10(17(19)20)6-9(11)2/h4-6H,3,7-8H2,1-2H3,(H,16,18)
InChIKeyYOZAQDFOUHZYJM-UHFFFAOYSA-N
MW408.09 g/mol
LogP3.57
Rot. Bonds6

About N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methyl-4-nitrobenzamide

N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methyl-4-nitrobenzamide (PubChem CID 107867842) has the molecular formula C13H16Br2N2O3 and a molecular weight of 408.09 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methyl-4-nitrobenzamide
PubChem CID107867842
Molecular FormulaC13H16Br2N2O3
Molecular Weight408.09 g/mol
Exact Mass405.95
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methyl-4-nitrobenzamide
SMILESCCC(CBr)(CBr)NC(=O)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H16Br2N2O3/c1-3-13(7-14,8-15)16-12(18)11-5-4-10(17(19)20)6-9(11)2/h4-6H,3,7-8H2,1-2H3,(H,16,18)
InChIKeyYOZAQDFOUHZYJM-UHFFFAOYSA-N
XLogP3.57
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.09
LogP ≤ 53.57
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-2-(bromomethyl)butan-2-yl]-4-chloro-2-nitrobenzamide
CID 107867979
N-(4-bromo-2,2-dimethylbutyl)-2-methyl-4-nitrobenzamide
CID 106143939
N-(3-ethylpentan-3-yl)-2-iodo-5-nitrobenzamide
CID 65039144
N-[3-(aminomethyl)pentan-3-yl]-2-iodo-4-nitrobenzamide
CID 119572047
N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-fluoro-2-nitrobenzamide
CID 107867999
N-[1-(bromomethyl)cyclopentyl]-2-methyl-4-nitrobenzamide
CID 114311554
N-[3-(aminomethyl)pentan-3-yl]-2-fluoro-5-nitrobenzamide
CID 63887378
N-(5-bromopentyl)-2-methyl-4-nitrobenzamide
CID 107321880
N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide
CID 113313569
N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-nitro-1H-pyrrole-2-carboxamide
CID 107867981
2-methyl-N-[2-(methylamino)ethyl]-4-nitrobenzamide;hydrochloride
CID 119502547
1-(2-methyl-4-nitrophenyl)ethanone
CID 13043891

Frequently Asked Questions

What is the IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methyl-4-nitrobenzamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methyl-4-nitrobenzamide (CID 107867842) is N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methyl-4-nitrobenzamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methyl-4-nitrobenzamide is CCC(CBr)(CBr)NC(=O)c1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methyl-4-nitrobenzamide?
The InChIKey is YOZAQDFOUHZYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N2O3/c1-3-13(7-14,8-15)16-12(18)11-5-4-10(17(19)20)6-9(11)2/h4-6H,3,7-8H2,1-2H3,(H,16,18).
What are the key properties of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methyl-4-nitrobenzamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methyl-4-nitrobenzamide has a molecular weight of 408.09 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methyl-4-nitrobenzamide is sourced from PubChem (CID 107867842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).