(2R)-2-(2-bromo-4-methylphenoxy)-N-[(4-chloro-3-nitrophenyl)methylideneamino]propanamide

C17H15BrClN3O4 — CID 1183451

IUPAC(2R)-2-(2-bromo-4-methylphenoxy)-N-[(4-chloro-3-nitrophenyl)methylideneamino]propanamide
SMILESCc1ccc(O[C@H](C)C(=O)NN=Cc2ccc(Cl)c([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C17H15BrClN3O4/c1-10-3-6-16(13(18)7-10)26-11(2)17(23)21-20-9-12-4-5-14(19)15(8-12)22(24)25/h3-9,11H,1-2H3,(H,21,23)/t11-/m1/s1
InChIKeyNHRBPPYTKAKUEF-LLVKDONJSA-N
MW440.68 g/mol
LogP4.24
Rot. Bonds6

About (2R)-2-(2-bromo-4-methylphenoxy)-N-[(4-chloro-3-nitrophenyl)methylideneamino]propanamide

(2R)-2-(2-bromo-4-methylphenoxy)-N-[(4-chloro-3-nitrophenyl)methylideneamino]propanamide (PubChem CID 1183451) has the molecular formula C17H15BrClN3O4 and a molecular weight of 440.68 g/mol. Its IUPAC name is (2R)-2-(2-bromo-4-methylphenoxy)-N-[(4-chloro-3-nitrophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2R)-2-(2-bromo-4-methylphenoxy)-N-[(4-chloro-3-nitrophenyl)methylideneamino]propanamide
PubChem CID1183451
Molecular FormulaC17H15BrClN3O4
Molecular Weight440.68 g/mol
Exact Mass438.99
IUPAC Name(2R)-2-(2-bromo-4-methylphenoxy)-N-[(4-chloro-3-nitrophenyl)methylideneamino]propanamide
SMILESCc1ccc(O[C@H](C)C(=O)NN=Cc2ccc(Cl)c([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C17H15BrClN3O4/c1-10-3-6-16(13(18)7-10)26-11(2)17(23)21-20-9-12-4-5-14(19)15(8-12)22(24)25/h3-9,11H,1-2H3,(H,21,23)/t11-/m1/s1
InChIKeyNHRBPPYTKAKUEF-LLVKDONJSA-N
XLogP4.24
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.68
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

2-(2-bromo-4-methylphenoxy)-N-[(4-chloro-3-nitrophenyl)methylideneamino]propanamide
CID 2789100
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 5061893
N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(2-bromo-4-methylphenoxy)propanamide
CID 19170550
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-naphthalen-2-yloxypropanamide
CID 4939956
2-(2-bromo-4-methylphenoxy)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 2789102
methyl N-[(4-chloro-3-nitrophenyl)methylideneamino]carbamate
CID 909430
2-bromo-N-[1-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 4544102
2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide
CID 135805022
2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide
CID 5003322
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143782
N-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-2-chloro-4-methylbenzamide
CID 7373616
(2R)-N-(2-bromo-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide
CID 8559143

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-bromo-4-methylphenoxy)-N-[(4-chloro-3-nitrophenyl)methylideneamino]propanamide?
The IUPAC name of (2R)-2-(2-bromo-4-methylphenoxy)-N-[(4-chloro-3-nitrophenyl)methylideneamino]propanamide (CID 1183451) is (2R)-2-(2-bromo-4-methylphenoxy)-N-[(4-chloro-3-nitrophenyl)methylideneamino]propanamide.
What is the SMILES notation for (2R)-2-(2-bromo-4-methylphenoxy)-N-[(4-chloro-3-nitrophenyl)methylideneamino]propanamide?
The canonical SMILES for (2R)-2-(2-bromo-4-methylphenoxy)-N-[(4-chloro-3-nitrophenyl)methylideneamino]propanamide is Cc1ccc(O[C@H](C)C(=O)NN=Cc2ccc(Cl)c([N+](=O)[O-])c2)c(Br)c1.
What is the InChIKey of (2R)-2-(2-bromo-4-methylphenoxy)-N-[(4-chloro-3-nitrophenyl)methylideneamino]propanamide?
The InChIKey is NHRBPPYTKAKUEF-LLVKDONJSA-N. The full InChI is InChI=1S/C17H15BrClN3O4/c1-10-3-6-16(13(18)7-10)26-11(2)17(23)21-20-9-12-4-5-14(19)15(8-12)22(24)25/h3-9,11H,1-2H3,(H,21,23)/t11-/m1/s1.
What are the key properties of (2R)-2-(2-bromo-4-methylphenoxy)-N-[(4-chloro-3-nitrophenyl)methylideneamino]propanamide?
(2R)-2-(2-bromo-4-methylphenoxy)-N-[(4-chloro-3-nitrophenyl)methylideneamino]propanamide has a molecular weight of 440.68 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-bromo-4-methylphenoxy)-N-[(4-chloro-3-nitrophenyl)methylideneamino]propanamide is sourced from PubChem (CID 1183451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).