N-[[3,5-dibromo-2-(methoxymethoxy)phenyl]methyl]-2-nitrobenzamide

C16H14Br2N2O5 — CID 134693836

IUPACN-[[3,5-dibromo-2-(methoxymethoxy)phenyl]methyl]-2-nitrobenzamide
SMILESCOCOc1c(Br)cc(Br)cc1CNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14Br2N2O5/c1-24-9-25-15-10(6-11(17)7-13(15)18)8-19-16(21)12-4-2-3-5-14(12)20(22)23/h2-7H,8-9H2,1H3,(H,19,21)
InChIKeyZLGSUAWZOLKSNW-UHFFFAOYSA-N
MW474.11 g/mol
LogP4.03
Rot. Bonds7

About N-[[3,5-dibromo-2-(methoxymethoxy)phenyl]methyl]-2-nitrobenzamide

N-[[3,5-dibromo-2-(methoxymethoxy)phenyl]methyl]-2-nitrobenzamide (PubChem CID 134693836) has the molecular formula C16H14Br2N2O5 and a molecular weight of 474.11 g/mol. Its IUPAC name is N-[[3,5-dibromo-2-(methoxymethoxy)phenyl]methyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[3,5-dibromo-2-(methoxymethoxy)phenyl]methyl]-2-nitrobenzamide
PubChem CID134693836
Molecular FormulaC16H14Br2N2O5
Molecular Weight474.11 g/mol
Exact Mass471.93
IUPAC NameN-[[3,5-dibromo-2-(methoxymethoxy)phenyl]methyl]-2-nitrobenzamide
SMILESCOCOc1c(Br)cc(Br)cc1CNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14Br2N2O5/c1-24-9-25-15-10(6-11(17)7-13(15)18)8-19-16(21)12-4-2-3-5-14(12)20(22)23/h2-7H,8-9H2,1H3,(H,19,21)
InChIKeyZLGSUAWZOLKSNW-UHFFFAOYSA-N
XLogP4.03
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.11
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

[2,4-dibromo-6-[[(2-nitrobenzoyl)amino]methyl]phenyl] 2-cyanobenzoate
CID 134693831
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-nitrobenzamide
CID 54785579
N-[(4-bromophenyl)methyl]-2-nitrobenzamide
CID 60582772
2-bromo-N-[(2-methyl-3-nitrophenyl)methyl]benzamide
CID 103110629
N-[[2-(diethylaminomethyl)phenyl]methyl]-2-nitrobenzamide
CID 41439050
N-[(2-fluorophenyl)methyl]-2-nitrobenzamide
CID 7924688
N-[[2-(aminomethyl)phenyl]methyl]-2-nitrobenzamide
CID 62951005
2-(2,4-dibromo-6-methylphenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 4509477
N-(cyanomethyl)-2-nitrobenzamide
CID 2227427
2-nitro-N-[(2-phenoxyphenyl)methyl]benzamide
CID 60599991
[2-(benzamidomethyl)-4,6-dibromophenyl] 3-nitrobenzoate
CID 2237882
2-(2-bromo-4,5-diethoxyphenyl)-N-[(2-nitrophenyl)methyl]acetamide
CID 55798813

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dibromo-2-(methoxymethoxy)phenyl]methyl]-2-nitrobenzamide?
The IUPAC name of N-[[3,5-dibromo-2-(methoxymethoxy)phenyl]methyl]-2-nitrobenzamide (CID 134693836) is N-[[3,5-dibromo-2-(methoxymethoxy)phenyl]methyl]-2-nitrobenzamide.
What is the SMILES notation for N-[[3,5-dibromo-2-(methoxymethoxy)phenyl]methyl]-2-nitrobenzamide?
The canonical SMILES for N-[[3,5-dibromo-2-(methoxymethoxy)phenyl]methyl]-2-nitrobenzamide is COCOc1c(Br)cc(Br)cc1CNC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[[3,5-dibromo-2-(methoxymethoxy)phenyl]methyl]-2-nitrobenzamide?
The InChIKey is ZLGSUAWZOLKSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2N2O5/c1-24-9-25-15-10(6-11(17)7-13(15)18)8-19-16(21)12-4-2-3-5-14(12)20(22)23/h2-7H,8-9H2,1H3,(H,19,21).
What are the key properties of N-[[3,5-dibromo-2-(methoxymethoxy)phenyl]methyl]-2-nitrobenzamide?
N-[[3,5-dibromo-2-(methoxymethoxy)phenyl]methyl]-2-nitrobenzamide has a molecular weight of 474.11 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dibromo-2-(methoxymethoxy)phenyl]methyl]-2-nitrobenzamide is sourced from PubChem (CID 134693836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).