6-nitro-2-[3-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]-1H-benzimidazole

C18H9Cl3N4O3 — CID 56935506

IUPAC6-nitro-2-[3-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(-c3cccc(Oc4nc(Cl)c(Cl)cc4Cl)c3)[nH]c2c1
InChIInChI=1S/C18H9Cl3N4O3/c19-12-8-13(20)18(24-16(12)21)28-11-3-1-2-9(6-11)17-22-14-5-4-10(25(26)27)7-15(14)23-17/h1-8H,(H,22,23)
InChIKeyIHMJXVSXPQVEDW-UHFFFAOYSA-N
MW435.65 g/mol
LogP6.29
Rot. Bonds4

About 6-nitro-2-[3-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]-1H-benzimidazole

6-nitro-2-[3-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]-1H-benzimidazole (PubChem CID 56935506) has the molecular formula C18H9Cl3N4O3 and a molecular weight of 435.65 g/mol. Its IUPAC name is 6-nitro-2-[3-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-nitro-2-[3-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]-1H-benzimidazole
PubChem CID56935506
Molecular FormulaC18H9Cl3N4O3
Molecular Weight435.65 g/mol
Exact Mass433.97
IUPAC Name6-nitro-2-[3-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(-c3cccc(Oc4nc(Cl)c(Cl)cc4Cl)c3)[nH]c2c1
InChIInChI=1S/C18H9Cl3N4O3/c19-12-8-13(20)18(24-16(12)21)28-11-3-1-2-9(6-11)17-22-14-5-4-10(25(26)27)7-15(14)23-17/h1-8H,(H,22,23)
InChIKeyIHMJXVSXPQVEDW-UHFFFAOYSA-N
XLogP6.29
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.65
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-[3-(4-nitrophenoxy)phenyl]-1H-benzimidazole
CID 132847259
2-[4-[4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]phenyl]-3H-benzimidazol-5-amine
CID 142158117
2-(3-nitrophenyl)-3H-imidazo[4,5-c]pyridine
CID 14183090
2-(1-methylpyridin-1-ium-3-yl)-6-nitro-1H-benzimidazole
CID 11783871
2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole
CID 110539368
2-methyl-4-(6-nitro-1H-benzimidazol-2-yl)aniline
CID 91686918
2-chloro-N-[2-(3-nitrophenyl)-3H-benzimidazol-5-yl]benzamide
CID 69347834
2-bromo-5-(6-nitro-1H-benzimidazol-2-yl)aniline
CID 91686922
6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole
CID 10563883
6-chloro-2-[5-(3-nitrophenyl)furan-2-yl]-1H-benzimidazole
CID 91674034
2-(3-chloro-4-ethoxy-5-methoxyphenyl)-6-nitro-1H-benzimidazole
CID 110535997
2-chloro-6-nitro-1H-benzimidazole;ethane
CID 144800712

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-[3-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]-1H-benzimidazole?
The IUPAC name of 6-nitro-2-[3-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]-1H-benzimidazole (CID 56935506) is 6-nitro-2-[3-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]-1H-benzimidazole.
What is the SMILES notation for 6-nitro-2-[3-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]-1H-benzimidazole?
The canonical SMILES for 6-nitro-2-[3-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]-1H-benzimidazole is O=[N+]([O-])c1ccc2nc(-c3cccc(Oc4nc(Cl)c(Cl)cc4Cl)c3)[nH]c2c1.
What is the InChIKey of 6-nitro-2-[3-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]-1H-benzimidazole?
The InChIKey is IHMJXVSXPQVEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl3N4O3/c19-12-8-13(20)18(24-16(12)21)28-11-3-1-2-9(6-11)17-22-14-5-4-10(25(26)27)7-15(14)23-17/h1-8H,(H,22,23).
What are the key properties of 6-nitro-2-[3-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]-1H-benzimidazole?
6-nitro-2-[3-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]-1H-benzimidazole has a molecular weight of 435.65 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-[3-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]-1H-benzimidazole is sourced from PubChem (CID 56935506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).