2-(2-bromo-4-nitrophenoxy)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide

C16H11BrClN3O6 — CID 1165409

IUPAC2-(2-bromo-4-nitrophenoxy)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1Br)NN=Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C16H11BrClN3O6/c17-11-4-10(21(23)24)1-2-13(11)25-7-16(22)20-19-6-9-3-14-15(5-12(9)18)27-8-26-14/h1-6H,7-8H2,(H,20,22)
InChIKeyAPOQRHFQYPARKG-UHFFFAOYSA-N
MW456.64 g/mol
LogP3.27
Rot. Bonds6

About 2-(2-bromo-4-nitrophenoxy)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide

2-(2-bromo-4-nitrophenoxy)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide (PubChem CID 1165409) has the molecular formula C16H11BrClN3O6 and a molecular weight of 456.64 g/mol. Its IUPAC name is 2-(2-bromo-4-nitrophenoxy)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-nitrophenoxy)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
PubChem CID1165409
Molecular FormulaC16H11BrClN3O6
Molecular Weight456.64 g/mol
Exact Mass454.95
IUPAC Name2-(2-bromo-4-nitrophenoxy)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1Br)NN=Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C16H11BrClN3O6/c17-11-4-10(21(23)24)1-2-13(11)25-7-16(22)20-19-6-9-3-14-15(5-12(9)18)27-8-26-14/h1-6H,7-8H2,(H,20,22)
InChIKeyAPOQRHFQYPARKG-UHFFFAOYSA-N
XLogP3.27
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.64
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 6058613
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2-bromo-4-nitrophenoxy)acetamide
CID 135643548
2-(2-bromo-4-nitrophenoxy)-N-[(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 3714973
2-(4-bromo-2-nitrophenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 2179743
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 19165657
[4-bromo-2-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6157941
2-(2-bromo-4-chlorophenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 4925945
2-(2-bromo-4-nitrophenoxy)-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 1165506
2-(1,3-benzodioxol-5-yloxy)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 4112461
2-(1,3-benzodioxol-5-yloxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 136864514
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(2-fluorophenoxy)acetamide
CID 9316822
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2,5-dichlorophenoxy)acetamide
CID 135613894

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-nitrophenoxy)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The IUPAC name of 2-(2-bromo-4-nitrophenoxy)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide (CID 1165409) is 2-(2-bromo-4-nitrophenoxy)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2-bromo-4-nitrophenoxy)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(2-bromo-4-nitrophenoxy)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is O=C(COc1ccc([N+](=O)[O-])cc1Br)NN=Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 2-(2-bromo-4-nitrophenoxy)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The InChIKey is APOQRHFQYPARKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClN3O6/c17-11-4-10(21(23)24)1-2-13(11)25-7-16(22)20-19-6-9-3-14-15(5-12(9)18)27-8-26-14/h1-6H,7-8H2,(H,20,22).
What are the key properties of 2-(2-bromo-4-nitrophenoxy)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
2-(2-bromo-4-nitrophenoxy)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide has a molecular weight of 456.64 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-nitrophenoxy)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is sourced from PubChem (CID 1165409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).