4-bromo-N-(4-ethoxy-3-methoxyphenyl)-3-nitrobenzamide

C16H15BrN2O5 — CID 9100253

IUPAC4-bromo-N-(4-ethoxy-3-methoxyphenyl)-3-nitrobenzamide
SMILESCCOc1ccc(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C16H15BrN2O5/c1-3-24-14-7-5-11(9-15(14)23-2)18-16(20)10-4-6-12(17)13(8-10)19(21)22/h4-9H,3H2,1-2H3,(H,18,20)
InChIKeyPWBGAANUBINDHL-UHFFFAOYSA-N
MW395.21 g/mol
LogP4.02
Rot. Bonds6

About 4-bromo-N-(4-ethoxy-3-methoxyphenyl)-3-nitrobenzamide

4-bromo-N-(4-ethoxy-3-methoxyphenyl)-3-nitrobenzamide (PubChem CID 9100253) has the molecular formula C16H15BrN2O5 and a molecular weight of 395.21 g/mol. Its IUPAC name is 4-bromo-N-(4-ethoxy-3-methoxyphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-(4-ethoxy-3-methoxyphenyl)-3-nitrobenzamide
PubChem CID9100253
Molecular FormulaC16H15BrN2O5
Molecular Weight395.21 g/mol
Exact Mass394.02
IUPAC Name4-bromo-N-(4-ethoxy-3-methoxyphenyl)-3-nitrobenzamide
SMILESCCOc1ccc(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C16H15BrN2O5/c1-3-24-14-7-5-11(9-15(14)23-2)18-16(20)10-4-6-12(17)13(8-10)19(21)22/h4-9H,3H2,1-2H3,(H,18,20)
InChIKeyPWBGAANUBINDHL-UHFFFAOYSA-N
XLogP4.02
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.21
LogP ≤ 54.02
H-Bond Donors ≤ 51
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-(3,4-diethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 1265698
4-bromo-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide
CID 26697659
N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545
1-N,4-N-bis(4-ethoxy-3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 24645019
3-ethoxy-4-methoxy-N-(4-methyl-3-nitrophenyl)benzamide
CID 26575664
N-(3,4-difluorophenyl)-4-ethoxy-3-nitrobenzamide
CID 9392336
5-chloro-N-(4-ethoxy-3-methoxyphenyl)-2-nitrobenzamide
CID 8530810
4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide
CID 26575484
4-ethoxy-3-methoxy-N-(3,4,5-trimethoxyphenyl)benzamide
CID 26698623
4-ethoxy-3-methoxy-N-(2-methyl-3-nitrophenyl)benzamide
CID 9394635
N-(2-ethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 711588
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306389

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-ethoxy-3-methoxyphenyl)-3-nitrobenzamide?
The IUPAC name of 4-bromo-N-(4-ethoxy-3-methoxyphenyl)-3-nitrobenzamide (CID 9100253) is 4-bromo-N-(4-ethoxy-3-methoxyphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-(4-ethoxy-3-methoxyphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N-(4-ethoxy-3-methoxyphenyl)-3-nitrobenzamide is CCOc1ccc(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of 4-bromo-N-(4-ethoxy-3-methoxyphenyl)-3-nitrobenzamide?
The InChIKey is PWBGAANUBINDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O5/c1-3-24-14-7-5-11(9-15(14)23-2)18-16(20)10-4-6-12(17)13(8-10)19(21)22/h4-9H,3H2,1-2H3,(H,18,20).
What are the key properties of 4-bromo-N-(4-ethoxy-3-methoxyphenyl)-3-nitrobenzamide?
4-bromo-N-(4-ethoxy-3-methoxyphenyl)-3-nitrobenzamide has a molecular weight of 395.21 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-ethoxy-3-methoxyphenyl)-3-nitrobenzamide is sourced from PubChem (CID 9100253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).