(2R)-N-(2-bromo-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide

C17H15BrN2O5 — CID 8559143

IUPAC(2R)-N-(2-bromo-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide
SMILESCc1ccc(NC(=O)[C@@H](C)Oc2ccc(C=O)cc2[N+](=O)[O-])c(Br)c1
InChIInChI=1S/C17H15BrN2O5/c1-10-3-5-14(13(18)7-10)19-17(22)11(2)25-16-6-4-12(9-21)8-15(16)20(23)24/h3-9,11H,1-2H3,(H,19,22)/t11-/m1/s1
InChIKeyWWBGSRYUAKRQHR-LLVKDONJSA-N
MW407.22 g/mol
LogP3.88
Rot. Bonds6

About (2R)-N-(2-bromo-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide

(2R)-N-(2-bromo-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide (PubChem CID 8559143) has the molecular formula C17H15BrN2O5 and a molecular weight of 407.22 g/mol. Its IUPAC name is (2R)-N-(2-bromo-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide.

Molecular Properties

Compound Name(2R)-N-(2-bromo-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide
PubChem CID8559143
Molecular FormulaC17H15BrN2O5
Molecular Weight407.22 g/mol
Exact Mass406.02
IUPAC Name(2R)-N-(2-bromo-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide
SMILESCc1ccc(NC(=O)[C@@H](C)Oc2ccc(C=O)cc2[N+](=O)[O-])c(Br)c1
InChIInChI=1S/C17H15BrN2O5/c1-10-3-5-14(13(18)7-10)19-17(22)11(2)25-16-6-4-12(9-21)8-15(16)20(23)24/h3-9,11H,1-2H3,(H,19,22)/t11-/m1/s1
InChIKeyWWBGSRYUAKRQHR-LLVKDONJSA-N
XLogP3.88
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.22
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

(2R)-N-(2-bromo-4-methylphenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941347
(2S)-N-(2,4-dimethylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide
CID 8558864
(2R)-2-(4-formyl-2-nitrophenoxy)-N-(2-methylpropyl)propanamide
CID 8558961
(2R)-N-(2-bromo-4-methylphenyl)-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947249
(2S)-N-(3-fluoro-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide
CID 8559100
(2R)-2-(4-methyl-2-nitrophenoxy)-N-(3-methylphenyl)propanamide
CID 8562253
(2R)-N-(4-methoxy-2-nitrophenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941065
2-(4-formyl-2-nitrophenoxy)propanamide
CID 43082661
(2S)-N-(2-chlorophenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941027
2-(4-formyl-2-nitrophenoxy)-N-prop-2-ynylpropanamide
CID 43244160
(2S)-N-(4-chlorophenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8562600
(2R)-N-(5-chloro-2-methylphenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941358

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-bromo-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide?
The IUPAC name of (2R)-N-(2-bromo-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide (CID 8559143) is (2R)-N-(2-bromo-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide.
What is the SMILES notation for (2R)-N-(2-bromo-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide?
The canonical SMILES for (2R)-N-(2-bromo-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide is Cc1ccc(NC(=O)[C@@H](C)Oc2ccc(C=O)cc2[N+](=O)[O-])c(Br)c1.
What is the InChIKey of (2R)-N-(2-bromo-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide?
The InChIKey is WWBGSRYUAKRQHR-LLVKDONJSA-N. The full InChI is InChI=1S/C17H15BrN2O5/c1-10-3-5-14(13(18)7-10)19-17(22)11(2)25-16-6-4-12(9-21)8-15(16)20(23)24/h3-9,11H,1-2H3,(H,19,22)/t11-/m1/s1.
What are the key properties of (2R)-N-(2-bromo-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide?
(2R)-N-(2-bromo-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide has a molecular weight of 407.22 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-bromo-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide is sourced from PubChem (CID 8559143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).