4-bromo-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide

C16H15BrN2O6 — CID 26697659

IUPAC4-bromo-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide
SMILESCOc1cc(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc(OC)c1OC
InChIInChI=1S/C16H15BrN2O6/c1-23-13-7-10(8-14(24-2)15(13)25-3)18-16(20)9-4-5-11(17)12(6-9)19(21)22/h4-8H,1-3H3,(H,18,20)
InChIKeyVNLZCILQPBIEMD-UHFFFAOYSA-N
MW411.21 g/mol
LogP3.64
Rot. Bonds6

About 4-bromo-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide

4-bromo-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide (PubChem CID 26697659) has the molecular formula C16H15BrN2O6 and a molecular weight of 411.21 g/mol. Its IUPAC name is 4-bromo-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide.

Molecular Properties

Compound Name4-bromo-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide
PubChem CID26697659
Molecular FormulaC16H15BrN2O6
Molecular Weight411.21 g/mol
Exact Mass410.01
IUPAC Name4-bromo-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide
SMILESCOc1cc(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc(OC)c1OC
InChIInChI=1S/C16H15BrN2O6/c1-23-13-7-10(8-14(24-2)15(13)25-3)18-16(20)9-4-5-11(17)12(6-9)19(21)22/h4-8H,1-3H3,(H,18,20)
InChIKeyVNLZCILQPBIEMD-UHFFFAOYSA-N
XLogP3.64
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.21
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-bromo-N-(4-ethoxy-3-methoxyphenyl)-3-nitrobenzamide
CID 9100253
N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545
3-bromo-N-(4-methoxy-3,5-dinitrophenyl)benzamide
CID 17358287
4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide
CID 26575484
N-(4-methoxy-3,5-dinitrophenyl)-3,4-dimethylbenzamide
CID 17050362
4-bromo-N-(3-methylphenyl)-3-nitrobenzamide
CID 8713916
3,4,5-trimethoxy-N-(4-methoxy-3-nitrophenyl)benzamide
CID 17101962
3,4-dimethoxy-5-nitro-N-phenylbenzamide
CID 19743065
4-bromo-N-(4-carbamoylphenyl)-3-nitrobenzamide
CID 26636179
4-bromo-3-nitro-N-(4-propan-2-ylphenyl)benzamide
CID 7761382
4-(3-methylpiperidin-1-yl)-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide
CID 18273584
4-bromo-N-(3-chloro-5-fluorophenyl)-3-nitrobenzamide
CID 103774675

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide?
The IUPAC name of 4-bromo-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide (CID 26697659) is 4-bromo-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide.
What is the SMILES notation for 4-bromo-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide?
The canonical SMILES for 4-bromo-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide is COc1cc(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc(OC)c1OC.
What is the InChIKey of 4-bromo-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide?
The InChIKey is VNLZCILQPBIEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O6/c1-23-13-7-10(8-14(24-2)15(13)25-3)18-16(20)9-4-5-11(17)12(6-9)19(21)22/h4-8H,1-3H3,(H,18,20).
What are the key properties of 4-bromo-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide?
4-bromo-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide has a molecular weight of 411.21 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide is sourced from PubChem (CID 26697659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).