2-(6-chloro-1H-benzimidazol-2-yl)-4-nitrophenol

C13H8ClN3O3 — CID 136830892

IUPAC2-(6-chloro-1H-benzimidazol-2-yl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(-c2nc3ccc(Cl)cc3[nH]2)c1
InChIInChI=1S/C13H8ClN3O3/c14-7-1-3-10-11(5-7)16-13(15-10)9-6-8(17(19)20)2-4-12(9)18/h1-6,18H,(H,15,16)
InChIKeySQFUNFXIGWZXKP-UHFFFAOYSA-N
MW289.68 g/mol
LogP3.50
Rot. Bonds2

About 2-(6-chloro-1H-benzimidazol-2-yl)-4-nitrophenol

2-(6-chloro-1H-benzimidazol-2-yl)-4-nitrophenol (PubChem CID 136830892) has the molecular formula C13H8ClN3O3 and a molecular weight of 289.68 g/mol. Its IUPAC name is 2-(6-chloro-1H-benzimidazol-2-yl)-4-nitrophenol.

Molecular Properties

Compound Name2-(6-chloro-1H-benzimidazol-2-yl)-4-nitrophenol
PubChem CID136830892
Molecular FormulaC13H8ClN3O3
Molecular Weight289.68 g/mol
Exact Mass289.03
IUPAC Name2-(6-chloro-1H-benzimidazol-2-yl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(-c2nc3ccc(Cl)cc3[nH]2)c1
InChIInChI=1S/C13H8ClN3O3/c14-7-1-3-10-11(5-7)16-13(15-10)9-6-8(17(19)20)2-4-12(9)18/h1-6,18H,(H,15,16)
InChIKeySQFUNFXIGWZXKP-UHFFFAOYSA-N
XLogP3.50
TPSA92.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.68
LogP ≤ 53.50
H-Bond Donors ≤ 52
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-(4-chloro-2-methylphenyl)-6-nitro-1H-benzimidazole
CID 162663373
6-chloro-2-[5-(4-nitrophenyl)furan-2-yl]-1H-benzimidazole
CID 91674039
4-(6-chloro-1H-benzimidazol-2-yl)benzene-1,3-diol
CID 136903703
2-(2-amino-4-nitrophenyl)-3H-benzimidazol-5-ol
CID 81429462
4-chloro-2-(6-methoxy-1H-benzimidazol-2-yl)phenol
CID 135905264
6-chloro-2-[5-(3-nitrophenyl)furan-2-yl]-1H-benzimidazole
CID 91674034
2-(2-bromophenyl)-6-nitro-1H-benzimidazole
CID 43829002
2-(6-nitro-1H-benzimidazol-2-yl)benzoic acid
CID 767026
6-chloro-2-(2,4-dichlorophenyl)-1H-benzimidazole
CID 60646513
2-chloro-6-nitro-1H-benzimidazole;ethane
CID 144800712
4-[5-[2-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzene-1,3-diol
CID 135499486
1-[2-(5-chloro-2-nitrophenyl)-3H-benzimidazol-5-yl]-2-hydroxyethanone
CID 159815212

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1H-benzimidazol-2-yl)-4-nitrophenol?
The IUPAC name of 2-(6-chloro-1H-benzimidazol-2-yl)-4-nitrophenol (CID 136830892) is 2-(6-chloro-1H-benzimidazol-2-yl)-4-nitrophenol.
What is the SMILES notation for 2-(6-chloro-1H-benzimidazol-2-yl)-4-nitrophenol?
The canonical SMILES for 2-(6-chloro-1H-benzimidazol-2-yl)-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(-c2nc3ccc(Cl)cc3[nH]2)c1.
What is the InChIKey of 2-(6-chloro-1H-benzimidazol-2-yl)-4-nitrophenol?
The InChIKey is SQFUNFXIGWZXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O3/c14-7-1-3-10-11(5-7)16-13(15-10)9-6-8(17(19)20)2-4-12(9)18/h1-6,18H,(H,15,16).
What are the key properties of 2-(6-chloro-1H-benzimidazol-2-yl)-4-nitrophenol?
2-(6-chloro-1H-benzimidazol-2-yl)-4-nitrophenol has a molecular weight of 289.68 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1H-benzimidazol-2-yl)-4-nitrophenol is sourced from PubChem (CID 136830892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).