2-[3-(4-nitrophenoxy)phenyl]-1H-benzimidazole

C19H13N3O3 — CID 132847259

IUPAC2-[3-(4-nitrophenoxy)phenyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(Oc2cccc(-c3nc4ccccc4[nH]3)c2)cc1
InChIInChI=1S/C19H13N3O3/c23-22(24)14-8-10-15(11-9-14)25-16-5-3-4-13(12-16)19-20-17-6-1-2-7-18(17)21-19/h1-12H,(H,20,21)
InChIKeyOITAMNMYMYZDEU-UHFFFAOYSA-N
MW331.33 g/mol
LogP4.93
Rot. Bonds4

About 2-[3-(4-nitrophenoxy)phenyl]-1H-benzimidazole

2-[3-(4-nitrophenoxy)phenyl]-1H-benzimidazole (PubChem CID 132847259) has the molecular formula C19H13N3O3 and a molecular weight of 331.33 g/mol. Its IUPAC name is 2-[3-(4-nitrophenoxy)phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-(4-nitrophenoxy)phenyl]-1H-benzimidazole
PubChem CID132847259
Molecular FormulaC19H13N3O3
Molecular Weight331.33 g/mol
Exact Mass331.10
IUPAC Name2-[3-(4-nitrophenoxy)phenyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(Oc2cccc(-c3nc4ccccc4[nH]3)c2)cc1
InChIInChI=1S/C19H13N3O3/c23-22(24)14-8-10-15(11-9-14)25-16-5-3-4-13(12-16)19-20-17-6-1-2-7-18(17)21-19/h1-12H,(H,20,21)
InChIKeyOITAMNMYMYZDEU-UHFFFAOYSA-N
XLogP4.93
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

2-(3-phenoxyphenyl)-1H-benzimidazole
CID 1042921
6-nitro-2-[3-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]-1H-benzimidazole
CID 56935506
2-[3-(4-nitrophenoxy)phenyl]-1,3-benzothiazole
CID 9319908
2-[4-[4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]phenyl]-3H-benzimidazol-5-amine
CID 142158117
3-[5-[4-[4-[2-(3-hydroxyphenyl)-4-(4-nitrophenyl)-1H-imidazol-5-yl]phenoxy]phenyl]-4-(4-nitrophenyl)-1H-imidazol-2-yl]phenol
CID 135510187
2-[3-nitro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-benzimidazole
CID 168553604
2-(3-chloro-5-nitrophenyl)-1H-benzimidazole
CID 168553569
2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-benzimidazole
CID 68842284
2-(3-ethoxyphenyl)-1H-benzimidazole
CID 19224120
6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole
CID 10563883
2-(3-nitrophenyl)-3H-imidazo[4,5-c]pyridine
CID 14183090
N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-2-(4-nitrophenoxy)acetamide
CID 46785986

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-nitrophenoxy)phenyl]-1H-benzimidazole?
The IUPAC name of 2-[3-(4-nitrophenoxy)phenyl]-1H-benzimidazole (CID 132847259) is 2-[3-(4-nitrophenoxy)phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[3-(4-nitrophenoxy)phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[3-(4-nitrophenoxy)phenyl]-1H-benzimidazole is O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4ccccc4[nH]3)c2)cc1.
What is the InChIKey of 2-[3-(4-nitrophenoxy)phenyl]-1H-benzimidazole?
The InChIKey is OITAMNMYMYZDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O3/c23-22(24)14-8-10-15(11-9-14)25-16-5-3-4-13(12-16)19-20-17-6-1-2-7-18(17)21-19/h1-12H,(H,20,21).
What are the key properties of 2-[3-(4-nitrophenoxy)phenyl]-1H-benzimidazole?
2-[3-(4-nitrophenoxy)phenyl]-1H-benzimidazole has a molecular weight of 331.33 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-nitrophenoxy)phenyl]-1H-benzimidazole is sourced from PubChem (CID 132847259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).