N-(4-bromo-1-methoxybutan-2-yl)-3-methyl-4-nitrobenzamide

C13H17BrN2O4 — CID 106156275

IUPACN-(4-bromo-1-methoxybutan-2-yl)-3-methyl-4-nitrobenzamide
SMILESCOCC(CCBr)NC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C13H17BrN2O4/c1-9-7-10(3-4-12(9)16(18)19)13(17)15-11(5-6-14)8-20-2/h3-4,7,11H,5-6,8H2,1-2H3,(H,15,17)
InChIKeyYGFPKYDVBDJROF-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.43
Rot. Bonds7

About N-(4-bromo-1-methoxybutan-2-yl)-3-methyl-4-nitrobenzamide

N-(4-bromo-1-methoxybutan-2-yl)-3-methyl-4-nitrobenzamide (PubChem CID 106156275) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is N-(4-bromo-1-methoxybutan-2-yl)-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(4-bromo-1-methoxybutan-2-yl)-3-methyl-4-nitrobenzamide
PubChem CID106156275
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC NameN-(4-bromo-1-methoxybutan-2-yl)-3-methyl-4-nitrobenzamide
SMILESCOCC(CCBr)NC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C13H17BrN2O4/c1-9-7-10(3-4-12(9)16(18)19)13(17)15-11(5-6-14)8-20-2/h3-4,7,11H,5-6,8H2,1-2H3,(H,15,17)
InChIKeyYGFPKYDVBDJROF-UHFFFAOYSA-N
XLogP2.43
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-bromo-1-methoxybutan-2-yl)-4-hydroxy-3-methylbenzamide
CID 106156204
N-(4-bromo-1-methoxybutan-2-yl)-2-methyl-5-nitrobenzamide
CID 106156043
N-(4-bromo-1-methoxybutan-2-yl)-3,4-difluorobenzamide
CID 114151343
N-(4-bromo-1-methoxybutan-2-yl)-2,4-dimethylbenzamide
CID 114151279
N-(1-chlorobutan-2-yl)-3-methyl-4-nitrobenzamide
CID 113271149
N-(1-aminobutan-2-yl)-3-methyl-4-nitrobenzamide
CID 65193829
3-methyl-4-nitro-N-[(2R)-pentan-2-yl]benzamide
CID 873806
methyl 3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate
CID 43405679
methyl (2S)-3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate
CID 67549024
N-(1-chloro-3-methoxypropan-2-yl)-3-methoxy-4-nitrobenzamide
CID 106183180
4-hydroxy-N-[(2S)-1-methoxybutan-2-yl]-3-nitrobenzamide
CID 99576799
N-(4-bromo-1-methoxybutan-2-yl)-4-fluoro-3-methoxybenzamide
CID 106155995

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-3-methyl-4-nitrobenzamide?
The IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-3-methyl-4-nitrobenzamide (CID 106156275) is N-(4-bromo-1-methoxybutan-2-yl)-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(4-bromo-1-methoxybutan-2-yl)-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-(4-bromo-1-methoxybutan-2-yl)-3-methyl-4-nitrobenzamide is COCC(CCBr)NC(=O)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of N-(4-bromo-1-methoxybutan-2-yl)-3-methyl-4-nitrobenzamide?
The InChIKey is YGFPKYDVBDJROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-9-7-10(3-4-12(9)16(18)19)13(17)15-11(5-6-14)8-20-2/h3-4,7,11H,5-6,8H2,1-2H3,(H,15,17).
What are the key properties of N-(4-bromo-1-methoxybutan-2-yl)-3-methyl-4-nitrobenzamide?
N-(4-bromo-1-methoxybutan-2-yl)-3-methyl-4-nitrobenzamide has a molecular weight of 345.19 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-1-methoxybutan-2-yl)-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 106156275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).