2-(2-bromo-4-nitrophenoxy)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide

C18H16BrN3O4 — CID 46502473

IUPAC2-(2-bromo-4-nitrophenoxy)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
SMILESCC(/C=N/NC(=O)COc1ccc([N+](=O)[O-])cc1Br)=C\c1ccccc1
InChIInChI=1S/C18H16BrN3O4/c1-13(9-14-5-3-2-4-6-14)11-20-21-18(23)12-26-17-8-7-15(22(24)25)10-16(17)19/h2-11H,12H2,1H3,(H,21,23)/b13-9+,20-11+
InChIKeyMRXSKZHKHRIVHY-GFQJXZDYSA-N
MW418.25 g/mol
LogP3.94
Rot. Bonds7

About 2-(2-bromo-4-nitrophenoxy)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide

2-(2-bromo-4-nitrophenoxy)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide (PubChem CID 46502473) has the molecular formula C18H16BrN3O4 and a molecular weight of 418.25 g/mol. Its IUPAC name is 2-(2-bromo-4-nitrophenoxy)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-nitrophenoxy)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
PubChem CID46502473
Molecular FormulaC18H16BrN3O4
Molecular Weight418.25 g/mol
Exact Mass417.03
IUPAC Name2-(2-bromo-4-nitrophenoxy)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
SMILESCC(/C=N/NC(=O)COc1ccc([N+](=O)[O-])cc1Br)=C\c1ccccc1
InChIInChI=1S/C18H16BrN3O4/c1-13(9-14-5-3-2-4-6-14)11-20-21-18(23)12-26-17-8-7-15(22(24)25)10-16(17)19/h2-11H,12H2,1H3,(H,21,23)/b13-9+,20-11+
InChIKeyMRXSKZHKHRIVHY-GFQJXZDYSA-N
XLogP3.94
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 53.94
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

N-[(Z)-[(E)-2-methyl-3-[4-[(Z,3E)-2-methyl-3-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]prop-1-enyl]phenyl]prop-2-enylidene]amino]-2-(2-nitrophenoxy)acetamide
CID 21234184
2-(2-cyanophenoxy)-N-[[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 129438375
2-(2-methylphenoxy)-N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 51060573
2-(3-bromophenoxy)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 7606350
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2-bromo-4-nitrophenoxy)acetamide
CID 135643548
[4-[[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 3098155
2-(2-bromo-4-nitrophenoxy)-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 1165506
2-(2-bromo-4-methylphenoxy)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 6875539
[4-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 6250640
2-(2-bromo-4-nitrophenoxy)-N-[(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 3714973
[4-bromo-2-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6157941
2-(2-bromo-4-nitrophenoxy)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
CID 5442415

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-nitrophenoxy)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide?
The IUPAC name of 2-(2-bromo-4-nitrophenoxy)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide (CID 46502473) is 2-(2-bromo-4-nitrophenoxy)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide.
What is the SMILES notation for 2-(2-bromo-4-nitrophenoxy)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide?
The canonical SMILES for 2-(2-bromo-4-nitrophenoxy)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide is CC(/C=N/NC(=O)COc1ccc([N+](=O)[O-])cc1Br)=C\c1ccccc1.
What is the InChIKey of 2-(2-bromo-4-nitrophenoxy)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide?
The InChIKey is MRXSKZHKHRIVHY-GFQJXZDYSA-N. The full InChI is InChI=1S/C18H16BrN3O4/c1-13(9-14-5-3-2-4-6-14)11-20-21-18(23)12-26-17-8-7-15(22(24)25)10-16(17)19/h2-11H,12H2,1H3,(H,21,23)/b13-9+,20-11+.
What are the key properties of 2-(2-bromo-4-nitrophenoxy)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide?
2-(2-bromo-4-nitrophenoxy)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide has a molecular weight of 418.25 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-nitrophenoxy)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide is sourced from PubChem (CID 46502473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).