3-bromo-N-(2-methylpropoxy)-5-nitrobenzamide

C11H13BrN2O4 — CID 115409904

IUPAC3-bromo-N-(2-methylpropoxy)-5-nitrobenzamide
SMILESCC(C)CONC(=O)c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H13BrN2O4/c1-7(2)6-18-13-11(15)8-3-9(12)5-10(4-8)14(16)17/h3-5,7H,6H2,1-2H3,(H,13,15)
InChIKeyPJMBXAFNLNWFAI-UHFFFAOYSA-N
MW317.14 g/mol
LogP2.67
Rot. Bonds5

About 3-bromo-N-(2-methylpropoxy)-5-nitrobenzamide

3-bromo-N-(2-methylpropoxy)-5-nitrobenzamide (PubChem CID 115409904) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is 3-bromo-N-(2-methylpropoxy)-5-nitrobenzamide.

Molecular Properties

Compound Name3-bromo-N-(2-methylpropoxy)-5-nitrobenzamide
PubChem CID115409904
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Name3-bromo-N-(2-methylpropoxy)-5-nitrobenzamide
SMILESCC(C)CONC(=O)c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H13BrN2O4/c1-7(2)6-18-13-11(15)8-3-9(12)5-10(4-8)14(16)17/h3-5,7H,6H2,1-2H3,(H,13,15)
InChIKeyPJMBXAFNLNWFAI-UHFFFAOYSA-N
XLogP2.67
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3,5-dibromo-N-(2-methylpropoxy)benzamide
CID 103908515
3-chloro-N-(2-methylpropoxy)-5-nitrobenzamide
CID 113304415
3-bromo-5-fluoro-N-(2-methylpropoxy)benzamide
CID 115409989
3-bromo-N-[(2R)-2-hydroxypropyl]-5-nitrobenzamide
CID 83032262
3-bromo-N-(1-iodo-3-methylbutan-2-yl)-5-nitrobenzamide
CID 114010023
4-bromo-N-(2-methylpropoxy)benzamide
CID 115410038
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
3-bromo-N-(1-bromobutan-2-yl)-5-nitrobenzamide
CID 114307736
3-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide
CID 103820509
2-fluoro-3-methyl-N-(2-methylpropoxy)-5-nitrobenzamide
CID 103297655
3-chloro-N-ethoxy-5-nitrobenzamide
CID 78994602
3-bromo-N-(2-chlorobutyl)-5-nitrobenzamide
CID 113492849

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-methylpropoxy)-5-nitrobenzamide?
The IUPAC name of 3-bromo-N-(2-methylpropoxy)-5-nitrobenzamide (CID 115409904) is 3-bromo-N-(2-methylpropoxy)-5-nitrobenzamide.
What is the SMILES notation for 3-bromo-N-(2-methylpropoxy)-5-nitrobenzamide?
The canonical SMILES for 3-bromo-N-(2-methylpropoxy)-5-nitrobenzamide is CC(C)CONC(=O)c1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-N-(2-methylpropoxy)-5-nitrobenzamide?
The InChIKey is PJMBXAFNLNWFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4/c1-7(2)6-18-13-11(15)8-3-9(12)5-10(4-8)14(16)17/h3-5,7H,6H2,1-2H3,(H,13,15).
What are the key properties of 3-bromo-N-(2-methylpropoxy)-5-nitrobenzamide?
3-bromo-N-(2-methylpropoxy)-5-nitrobenzamide has a molecular weight of 317.14 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-methylpropoxy)-5-nitrobenzamide is sourced from PubChem (CID 115409904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).