N-(2-bromo-3-methoxypropyl)-N,3-dimethyl-2-nitrobenzamide

C13H17BrN2O4 — CID 80671007

IUPACN-(2-bromo-3-methoxypropyl)-N,3-dimethyl-2-nitrobenzamide
SMILESCOCC(Br)CN(C)C(=O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O4/c1-9-5-4-6-11(12(9)16(18)19)13(17)15(2)7-10(14)8-20-3/h4-6,10H,7-8H2,1-3H3
InChIKeyPUWLJJHGGQCHDW-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.39
Rot. Bonds6

About N-(2-bromo-3-methoxypropyl)-N,3-dimethyl-2-nitrobenzamide

N-(2-bromo-3-methoxypropyl)-N,3-dimethyl-2-nitrobenzamide (PubChem CID 80671007) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is N-(2-bromo-3-methoxypropyl)-N,3-dimethyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-bromo-3-methoxypropyl)-N,3-dimethyl-2-nitrobenzamide
PubChem CID80671007
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC NameN-(2-bromo-3-methoxypropyl)-N,3-dimethyl-2-nitrobenzamide
SMILESCOCC(Br)CN(C)C(=O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O4/c1-9-5-4-6-11(12(9)16(18)19)13(17)15(2)7-10(14)8-20-3/h4-6,10H,7-8H2,1-3H3
InChIKeyPUWLJJHGGQCHDW-UHFFFAOYSA-N
XLogP2.39
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.39
H-Bond Donors ≤ 50
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-(2-bromo-3-methoxypropyl)-N,2,3-trimethylbenzamide
CID 80671445
N-(2-bromo-3-methoxypropyl)-N,2-dimethylbenzamide
CID 80670784
N-(2-bromo-3-methoxypropyl)-N,2-dimethyl-6-nitrobenzamide
CID 80671334
N-(3-bromopropyl)-N,3-dimethyl-2-nitrobenzamide
CID 106441083
methyl 2-[methyl-(3-methyl-2-nitrobenzoyl)amino]acetate
CID 43409751
N-(2-bromo-3-methoxypropyl)-2,3-difluoro-N-methylbenzamide
CID 80671246
N-(2-bromo-3-methoxypropyl)-5-chloro-N-methyl-2-nitrobenzamide
CID 80671238
N-(3-aminopropyl)-N,3-dimethyl-2-nitrobenzamide
CID 81482524
N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(methylamino)-2-nitrobenzamide
CID 115548904
N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethyl-2-nitrobenzamide
CID 55780843
N-(2-bromo-3-methoxypropyl)-N-methyl-2-(trifluoromethyl)benzamide
CID 80678208
N-(2-bromo-3-methoxypropyl)-2-fluoro-N,5-dimethylbenzamide
CID 80671755

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methoxypropyl)-N,3-dimethyl-2-nitrobenzamide?
The IUPAC name of N-(2-bromo-3-methoxypropyl)-N,3-dimethyl-2-nitrobenzamide (CID 80671007) is N-(2-bromo-3-methoxypropyl)-N,3-dimethyl-2-nitrobenzamide.
What is the SMILES notation for N-(2-bromo-3-methoxypropyl)-N,3-dimethyl-2-nitrobenzamide?
The canonical SMILES for N-(2-bromo-3-methoxypropyl)-N,3-dimethyl-2-nitrobenzamide is COCC(Br)CN(C)C(=O)c1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of N-(2-bromo-3-methoxypropyl)-N,3-dimethyl-2-nitrobenzamide?
The InChIKey is PUWLJJHGGQCHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-9-5-4-6-11(12(9)16(18)19)13(17)15(2)7-10(14)8-20-3/h4-6,10H,7-8H2,1-3H3.
What are the key properties of N-(2-bromo-3-methoxypropyl)-N,3-dimethyl-2-nitrobenzamide?
N-(2-bromo-3-methoxypropyl)-N,3-dimethyl-2-nitrobenzamide has a molecular weight of 345.19 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methoxypropyl)-N,3-dimethyl-2-nitrobenzamide is sourced from PubChem (CID 80671007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).