N-(4-bromo-3-methylphenyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide

C17H17BrN2O5 — CID 86963177

IUPACN-(4-bromo-3-methylphenyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
SMILESCOc1cc(C(=O)N(C)c2ccc(Br)c(C)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H17BrN2O5/c1-10-7-11(5-6-13(10)18)19(2)17(21)12-8-15(24-3)16(25-4)9-14(12)20(22)23/h5-9H,1-4H3
InChIKeyMFZOVKAESXARPI-UHFFFAOYSA-N
MW409.24 g/mol
LogP3.96
Rot. Bonds5

About N-(4-bromo-3-methylphenyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide

N-(4-bromo-3-methylphenyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide (PubChem CID 86963177) has the molecular formula C17H17BrN2O5 and a molecular weight of 409.24 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
PubChem CID86963177
Molecular FormulaC17H17BrN2O5
Molecular Weight409.24 g/mol
Exact Mass408.03
IUPAC NameN-(4-bromo-3-methylphenyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
SMILESCOc1cc(C(=O)N(C)c2ccc(Br)c(C)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H17BrN2O5/c1-10-7-11(5-6-13(10)18)19(2)17(21)12-8-15(24-3)16(25-4)9-14(12)20(22)23/h5-9H,1-4H3
InChIKeyMFZOVKAESXARPI-UHFFFAOYSA-N
XLogP3.96
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-3-methylphenyl)-N,2-dimethyl-4-nitrobenzamide
CID 86963083
N-(2-hydroxyethyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 60652597
2-[(4,5-dimethoxy-2-nitrobenzoyl)-methylamino]acetic acid
CID 43234989
N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 104553488
1-(4,5-dimethoxy-2-nitrophenyl)-2-(dimethylamino)ethanone
CID 170896249
N-(4-bromo-3-methylphenyl)-2,5-difluoro-N-methylbenzamide
CID 86963073
4,5-dimethoxy-N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-nitrobenzamide
CID 31641398
5-ethoxy-4-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzamide
CID 51212673
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-ethoxy-5-methoxy-N-methyl-2-nitrobenzamide
CID 35536063
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4,5-dimethoxy-2-nitrobenzamide
CID 90551936
N-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide
CID 1350567
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-4,5-dimethoxy-2-nitrobenzamide
CID 55587782

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide (CID 86963177) is N-(4-bromo-3-methylphenyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide is COc1cc(C(=O)N(C)c2ccc(Br)c(C)c2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide?
The InChIKey is MFZOVKAESXARPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O5/c1-10-7-11(5-6-13(10)18)19(2)17(21)12-8-15(24-3)16(25-4)9-14(12)20(22)23/h5-9H,1-4H3.
What are the key properties of N-(4-bromo-3-methylphenyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide?
N-(4-bromo-3-methylphenyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide has a molecular weight of 409.24 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 86963177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).