N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(4-nitroimidazol-1-yl)acetamide

C17H11Cl2N5O6 — CID 3103704

IUPACN-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(4-nitroimidazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])c1)Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H11Cl2N5O6/c18-10-1-2-15(14(19)3-10)30-13-5-11(4-12(6-13)23(26)27)21-17(25)8-22-7-16(20-9-22)24(28)29/h1-7,9H,8H2,(H,21,25)
InChIKeyXOLQXQDCSIQCDI-UHFFFAOYSA-N
MW452.21 g/mol
LogP4.44
Rot. Bonds7

About N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(4-nitroimidazol-1-yl)acetamide

N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(4-nitroimidazol-1-yl)acetamide (PubChem CID 3103704) has the molecular formula C17H11Cl2N5O6 and a molecular weight of 452.21 g/mol. Its IUPAC name is N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(4-nitroimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(4-nitroimidazol-1-yl)acetamide
PubChem CID3103704
Molecular FormulaC17H11Cl2N5O6
Molecular Weight452.21 g/mol
Exact Mass451.01
IUPAC NameN-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(4-nitroimidazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])c1)Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H11Cl2N5O6/c18-10-1-2-15(14(19)3-10)30-13-5-11(4-12(6-13)23(26)27)21-17(25)8-22-7-16(20-9-22)24(28)29/h1-7,9H,8H2,(H,21,25)
InChIKeyXOLQXQDCSIQCDI-UHFFFAOYSA-N
XLogP4.44
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.21
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(4-nitroimidazol-1-yl)acetamide?
The IUPAC name of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(4-nitroimidazol-1-yl)acetamide (CID 3103704) is N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(4-nitroimidazol-1-yl)acetamide.
What is the SMILES notation for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(4-nitroimidazol-1-yl)acetamide?
The canonical SMILES for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(4-nitroimidazol-1-yl)acetamide is O=C(Cn1cnc([N+](=O)[O-])c1)Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(4-nitroimidazol-1-yl)acetamide?
The InChIKey is XOLQXQDCSIQCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N5O6/c18-10-1-2-15(14(19)3-10)30-13-5-11(4-12(6-13)23(26)27)21-17(25)8-22-7-16(20-9-22)24(28)29/h1-7,9H,8H2,(H,21,25).
What are the key properties of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(4-nitroimidazol-1-yl)acetamide?
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(4-nitroimidazol-1-yl)acetamide has a molecular weight of 452.21 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(4-nitroimidazol-1-yl)acetamide is sourced from PubChem (CID 3103704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).