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

C17H12ClN5O6 — CID 3103703

IUPACN-[3-(3-chlorophenoxy)-5-nitrophenyl]-2-(4-nitroimidazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])c1)Nc1cc(Oc2cccc(Cl)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClN5O6/c18-11-2-1-3-14(4-11)29-15-6-12(5-13(7-15)22(25)26)20-17(24)9-21-8-16(19-10-21)23(27)28/h1-8,10H,9H2,(H,20,24)
InChIKeyCMXYQGROMRIMGP-UHFFFAOYSA-N
MW417.77 g/mol
LogP3.78
Rot. Bonds7

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

N-[3-(3-chlorophenoxy)-5-nitrophenyl]-2-(4-nitroimidazol-1-yl)acetamide (PubChem CID 3103703) has the molecular formula C17H12ClN5O6 and a molecular weight of 417.77 g/mol. Its IUPAC name is N-[3-(3-chlorophenoxy)-5-nitrophenyl]-2-(4-nitroimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(3-chlorophenoxy)-5-nitrophenyl]-2-(4-nitroimidazol-1-yl)acetamide
PubChem CID3103703
Molecular FormulaC17H12ClN5O6
Molecular Weight417.77 g/mol
Exact Mass417.05
IUPAC NameN-[3-(3-chlorophenoxy)-5-nitrophenyl]-2-(4-nitroimidazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])c1)Nc1cc(Oc2cccc(Cl)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClN5O6/c18-11-2-1-3-14(4-11)29-15-6-12(5-13(7-15)22(25)26)20-17(24)9-21-8-16(19-10-21)23(27)28/h1-8,10H,9H2,(H,20,24)
InChIKeyCMXYQGROMRIMGP-UHFFFAOYSA-N
XLogP3.78
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.77
LogP ≤ 53.78
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-(3-chlorophenoxy)-5-nitrophenyl]-2-(4-nitroimidazol-1-yl)acetamide?
The IUPAC name of N-[3-(3-chlorophenoxy)-5-nitrophenyl]-2-(4-nitroimidazol-1-yl)acetamide (CID 3103703) is N-[3-(3-chlorophenoxy)-5-nitrophenyl]-2-(4-nitroimidazol-1-yl)acetamide.
What is the SMILES notation for N-[3-(3-chlorophenoxy)-5-nitrophenyl]-2-(4-nitroimidazol-1-yl)acetamide?
The canonical SMILES for N-[3-(3-chlorophenoxy)-5-nitrophenyl]-2-(4-nitroimidazol-1-yl)acetamide is O=C(Cn1cnc([N+](=O)[O-])c1)Nc1cc(Oc2cccc(Cl)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(3-chlorophenoxy)-5-nitrophenyl]-2-(4-nitroimidazol-1-yl)acetamide?
The InChIKey is CMXYQGROMRIMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O6/c18-11-2-1-3-14(4-11)29-15-6-12(5-13(7-15)22(25)26)20-17(24)9-21-8-16(19-10-21)23(27)28/h1-8,10H,9H2,(H,20,24).
What are the key properties of N-[3-(3-chlorophenoxy)-5-nitrophenyl]-2-(4-nitroimidazol-1-yl)acetamide?
N-[3-(3-chlorophenoxy)-5-nitrophenyl]-2-(4-nitroimidazol-1-yl)acetamide has a molecular weight of 417.77 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chlorophenoxy)-5-nitrophenyl]-2-(4-nitroimidazol-1-yl)acetamide is sourced from PubChem (CID 3103703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).