3-bromo-N-(2-methyl-3-nitrophenyl)-4-propoxybenzamide

C17H17BrN2O4 — CID 17342695

IUPAC3-bromo-N-(2-methyl-3-nitrophenyl)-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1Br
InChIInChI=1S/C17H17BrN2O4/c1-3-9-24-16-8-7-12(10-13(16)18)17(21)19-14-5-4-6-15(11(14)2)20(22)23/h4-8,10H,3,9H2,1-2H3,(H,19,21)
InChIKeyPITICPNGKJSLGK-UHFFFAOYSA-N
MW393.24 g/mol
LogP4.71
Rot. Bonds6

About 3-bromo-N-(2-methyl-3-nitrophenyl)-4-propoxybenzamide

3-bromo-N-(2-methyl-3-nitrophenyl)-4-propoxybenzamide (PubChem CID 17342695) has the molecular formula C17H17BrN2O4 and a molecular weight of 393.24 g/mol. Its IUPAC name is 3-bromo-N-(2-methyl-3-nitrophenyl)-4-propoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-(2-methyl-3-nitrophenyl)-4-propoxybenzamide
PubChem CID17342695
Molecular FormulaC17H17BrN2O4
Molecular Weight393.24 g/mol
Exact Mass392.04
IUPAC Name3-bromo-N-(2-methyl-3-nitrophenyl)-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1Br
InChIInChI=1S/C17H17BrN2O4/c1-3-9-24-16-8-7-12(10-13(16)18)17(21)19-14-5-4-6-15(11(14)2)20(22)23/h4-8,10H,3,9H2,1-2H3,(H,19,21)
InChIKeyPITICPNGKJSLGK-UHFFFAOYSA-N
XLogP4.71
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 54.71
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-bromo-N-[2-methyl-3-(propanoylamino)phenyl]-4-propoxybenzamide
CID 46760614
3-bromo-4-chloro-N-(2-methyl-3-nitrophenyl)benzamide
CID 103841663
4-ethoxy-3-methoxy-N-(2-methyl-3-nitrophenyl)benzamide
CID 9394635
3-bromo-N-naphthalen-1-yl-4-propoxybenzamide
CID 17342647
3-bromo-4-methoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 3261815
3-iodo-4-methoxy-N-(2-methyl-3-nitrophenyl)benzamide
CID 5186267
3-bromo-N-(2,5-dimethylphenyl)-4-propoxybenzamide
CID 17342692
3-bromo-4-propoxy-N-(2,4,5-trichlorophenyl)benzamide
CID 17342734
3-bromo-N-[2-(ethylcarbamoyl)phenyl]-4-propoxybenzamide
CID 17342812
4-(2-ethoxyethoxy)-N-(2-methyl-3-nitrophenyl)benzamide
CID 17112581
3-bromo-N-[2-(dimethylcarbamoyl)phenyl]-4-propoxybenzamide
CID 17342801
3-bromo-N-[2-(3-phenylpropoxy)phenyl]-4-propoxybenzamide
CID 17131493

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-methyl-3-nitrophenyl)-4-propoxybenzamide?
The IUPAC name of 3-bromo-N-(2-methyl-3-nitrophenyl)-4-propoxybenzamide (CID 17342695) is 3-bromo-N-(2-methyl-3-nitrophenyl)-4-propoxybenzamide.
What is the SMILES notation for 3-bromo-N-(2-methyl-3-nitrophenyl)-4-propoxybenzamide?
The canonical SMILES for 3-bromo-N-(2-methyl-3-nitrophenyl)-4-propoxybenzamide is CCCOc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1Br.
What is the InChIKey of 3-bromo-N-(2-methyl-3-nitrophenyl)-4-propoxybenzamide?
The InChIKey is PITICPNGKJSLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O4/c1-3-9-24-16-8-7-12(10-13(16)18)17(21)19-14-5-4-6-15(11(14)2)20(22)23/h4-8,10H,3,9H2,1-2H3,(H,19,21).
What are the key properties of 3-bromo-N-(2-methyl-3-nitrophenyl)-4-propoxybenzamide?
3-bromo-N-(2-methyl-3-nitrophenyl)-4-propoxybenzamide has a molecular weight of 393.24 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-methyl-3-nitrophenyl)-4-propoxybenzamide is sourced from PubChem (CID 17342695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).