N-(4-bromo-1-methoxybutan-2-yl)-2-methyl-5-nitrobenzamide

C13H17BrN2O4 — CID 106156043

IUPACN-(4-bromo-1-methoxybutan-2-yl)-2-methyl-5-nitrobenzamide
SMILESCOCC(CCBr)NC(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C13H17BrN2O4/c1-9-3-4-11(16(18)19)7-12(9)13(17)15-10(5-6-14)8-20-2/h3-4,7,10H,5-6,8H2,1-2H3,(H,15,17)
InChIKeyOAWZSBSNTNPNAG-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.43
Rot. Bonds7

About N-(4-bromo-1-methoxybutan-2-yl)-2-methyl-5-nitrobenzamide

N-(4-bromo-1-methoxybutan-2-yl)-2-methyl-5-nitrobenzamide (PubChem CID 106156043) 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)-2-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(4-bromo-1-methoxybutan-2-yl)-2-methyl-5-nitrobenzamide
PubChem CID106156043
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC NameN-(4-bromo-1-methoxybutan-2-yl)-2-methyl-5-nitrobenzamide
SMILESCOCC(CCBr)NC(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C13H17BrN2O4/c1-9-3-4-11(16(18)19)7-12(9)13(17)15-10(5-6-14)8-20-2/h3-4,7,10H,5-6,8H2,1-2H3,(H,15,17)
InChIKeyOAWZSBSNTNPNAG-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)-3-methyl-4-nitrobenzamide
CID 106156275
N-(4-bromo-1-methoxybutan-2-yl)-2,4-dimethylbenzamide
CID 114151279
2-amino-N-(4-methoxybutan-2-yl)-5-nitrobenzamide
CID 64605955
5-bromo-N-(1-methoxybutan-2-yl)-2-methylbenzamide
CID 65311170
N-(4-bromo-1-methoxybutan-2-yl)-2-fluoro-5-methylbenzamide
CID 106156531
2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid
CID 61292265
N-(4-bromo-1-methoxybutan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 114151305
2-fluoro-N-(1-hydroxy-3-methoxypropan-2-yl)-3-methyl-5-nitrobenzamide
CID 106182714
N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-4-nitrobenzamide
CID 106183058
N-[(2S)-1-aminopropan-2-yl]-2-methyl-5-nitrobenzamide;hydrochloride
CID 120509207
3-hydroxy-2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid
CID 61289814
N-(4-bromo-1-methoxybutan-2-yl)-2,5-difluorobenzamide
CID 106156307

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-2-methyl-5-nitrobenzamide?
The IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-2-methyl-5-nitrobenzamide (CID 106156043) is N-(4-bromo-1-methoxybutan-2-yl)-2-methyl-5-nitrobenzamide.
What is the SMILES notation for N-(4-bromo-1-methoxybutan-2-yl)-2-methyl-5-nitrobenzamide?
The canonical SMILES for N-(4-bromo-1-methoxybutan-2-yl)-2-methyl-5-nitrobenzamide is COCC(CCBr)NC(=O)c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of N-(4-bromo-1-methoxybutan-2-yl)-2-methyl-5-nitrobenzamide?
The InChIKey is OAWZSBSNTNPNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-9-3-4-11(16(18)19)7-12(9)13(17)15-10(5-6-14)8-20-2/h3-4,7,10H,5-6,8H2,1-2H3,(H,15,17).
What are the key properties of N-(4-bromo-1-methoxybutan-2-yl)-2-methyl-5-nitrobenzamide?
N-(4-bromo-1-methoxybutan-2-yl)-2-methyl-5-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)-2-methyl-5-nitrobenzamide is sourced from PubChem (CID 106156043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).