2-(3-chlorophenoxy)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide

C16H12ClN3O6 — CID 6876557

IUPAC2-(3-chlorophenoxy)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
SMILESO=C(COc1cccc(Cl)c1)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C16H12ClN3O6/c17-11-2-1-3-12(5-11)24-8-16(21)19-18-7-10-4-14-15(26-9-25-14)6-13(10)20(22)23/h1-7H,8-9H2,(H,19,21)/b18-7+
InChIKeyIDPIVVVYEPEPSF-CNHKJKLMSA-N
MW377.74 g/mol
LogP2.51
Rot. Bonds6

About 2-(3-chlorophenoxy)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide

2-(3-chlorophenoxy)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide (PubChem CID 6876557) has the molecular formula C16H12ClN3O6 and a molecular weight of 377.74 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
PubChem CID6876557
Molecular FormulaC16H12ClN3O6
Molecular Weight377.74 g/mol
Exact Mass377.04
IUPAC Name2-(3-chlorophenoxy)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
SMILESO=C(COc1cccc(Cl)c1)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C16H12ClN3O6/c17-11-2-1-3-12(5-11)24-8-16(21)19-18-7-10-4-14-15(26-9-25-14)6-13(10)20(22)23/h1-7H,8-9H2,(H,19,21)/b18-7+
InChIKeyIDPIVVVYEPEPSF-CNHKJKLMSA-N
XLogP2.51
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.74
LogP ≤ 52.51
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

N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 6906569
2-(2,3-dimethylphenoxy)-N'-({6-nitro-1,3-benzodioxol-5-yl}methylene)acetohydrazide
CID 5453775
N'-[(6-nitro-1,3-benzodioxol-5-yl)methylene]-2-phenoxyacetohydrazide
CID 6877204
2-(2,6-dimethylphenoxy)-N'-[(6-nitro-1,3-benzodioxol-5-yl)methylene]acetohydrazide
CID 6893136
Acetic acid, (p-((3-methyl-5-oxo-2-pyrazolin-4-ylidene)methyl)phenoxy)-, (4,5-dimethoxy-2-nitrobenzylidene)hydrazide
CID 9588476
N'-(4-((4-CL-Benzyl)oxy)-3-ethoxybenzylidene)-2-(4-nitrophenoxy)propanohydrazide
CID 9635034
N'-(4-((4-CL-Benzyl)oxy)-3-ethoxybenzylidene)-2-(4-nitrophenoxy)acetohydrazide
CID 51060242
1-[(2-chloro-4-fluorophenyl)methyl]-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]piperidine-4-carboxamide
CID 6873643
2-(4-Methoxyphenoxy)-N'-[(E)-(6-nitro-2H-1,3-benzodioxol-5-YL)methylidene]acetohydrazide
CID 9611185
2-(4-Tert-butylphenoxy)-N'-[(6-nitro-2H-1,3-benzodioxol-5-YL)methylidene]acetohydrazide
CID 1182740
2-(2,3-dimethylphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 1216073
1-[(2-chloro-4-fluorophenyl)methyl]-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]piperidine-4-carboxamide
CID 1223957

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The IUPAC name of 2-(3-chlorophenoxy)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide (CID 6876557) is 2-(3-chlorophenoxy)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3-chlorophenoxy)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(3-chlorophenoxy)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is O=C(COc1cccc(Cl)c1)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 2-(3-chlorophenoxy)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The InChIKey is IDPIVVVYEPEPSF-CNHKJKLMSA-N. The full InChI is InChI=1S/C16H12ClN3O6/c17-11-2-1-3-12(5-11)24-8-16(21)19-18-7-10-4-14-15(26-9-25-14)6-13(10)20(22)23/h1-7H,8-9H2,(H,19,21)/b18-7+.
What are the key properties of 2-(3-chlorophenoxy)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
2-(3-chlorophenoxy)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide has a molecular weight of 377.74 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is sourced from PubChem (CID 6876557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).