2-(3-chloro-5-nitrophenyl)-1H-benzimidazole

C13H8ClN3O2 — CID 168553569

IUPAC2-(3-chloro-5-nitrophenyl)-1H-benzimidazole
SMILESO=[N+]([O-])c1cc(Cl)cc(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C13H8ClN3O2/c14-9-5-8(6-10(7-9)17(18)19)13-15-11-3-1-2-4-12(11)16-13/h1-7H,(H,15,16)
InChIKeyCQZJQRYCBXXQHQ-UHFFFAOYSA-N
MW273.68 g/mol
LogP3.79
Rot. Bonds2

About 2-(3-chloro-5-nitrophenyl)-1H-benzimidazole

2-(3-chloro-5-nitrophenyl)-1H-benzimidazole (PubChem CID 168553569) has the molecular formula C13H8ClN3O2 and a molecular weight of 273.68 g/mol. Its IUPAC name is 2-(3-chloro-5-nitrophenyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(3-chloro-5-nitrophenyl)-1H-benzimidazole
PubChem CID168553569
Molecular FormulaC13H8ClN3O2
Molecular Weight273.68 g/mol
Exact Mass273.03
IUPAC Name2-(3-chloro-5-nitrophenyl)-1H-benzimidazole
SMILESO=[N+]([O-])c1cc(Cl)cc(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C13H8ClN3O2/c14-9-5-8(6-10(7-9)17(18)19)13-15-11-3-1-2-4-12(11)16-13/h1-7H,(H,15,16)
InChIKeyCQZJQRYCBXXQHQ-UHFFFAOYSA-N
XLogP3.79
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.68
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-nitrophenoxy)phenyl]-1H-benzimidazole
CID 132847259
4-(1H-benzimidazol-2-yl)-2-nitrophenol
CID 135696400
2-(1H-benzimidazol-2-yl)-4-(3-nitrophenyl)-1,3-thiazole
CID 135822805
6-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4-chlorophenyl)-1H-benzimidazole
CID 135280717
2-(3-nitrophenyl)-3H-imidazo[4,5-c]pyridine
CID 14183090
3-(3-nitrophenyl)-1H-quinoxalin-2-one
CID 129286598
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-nitrobenzamide
CID 3584641
6-chloro-2-[5-(3-nitrophenyl)furan-2-yl]-1H-benzimidazole
CID 91674034
1-methyl-2-(4-nitrophenyl)benzimidazole;2-(4-nitrophenyl)-1H-benzimidazole
CID 159281006
2-[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]-1H-benzimidazole
CID 12522580
6-chloro-2-(3,5-dichlorophenyl)-1H-benzimidazole
CID 64722696
2-(3-nitro-4-prop-2-enoxyphenyl)-1H-benzimidazole
CID 139201535

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-nitrophenyl)-1H-benzimidazole?
The IUPAC name of 2-(3-chloro-5-nitrophenyl)-1H-benzimidazole (CID 168553569) is 2-(3-chloro-5-nitrophenyl)-1H-benzimidazole.
What is the SMILES notation for 2-(3-chloro-5-nitrophenyl)-1H-benzimidazole?
The canonical SMILES for 2-(3-chloro-5-nitrophenyl)-1H-benzimidazole is O=[N+]([O-])c1cc(Cl)cc(-c2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2-(3-chloro-5-nitrophenyl)-1H-benzimidazole?
The InChIKey is CQZJQRYCBXXQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O2/c14-9-5-8(6-10(7-9)17(18)19)13-15-11-3-1-2-4-12(11)16-13/h1-7H,(H,15,16).
What are the key properties of 2-(3-chloro-5-nitrophenyl)-1H-benzimidazole?
2-(3-chloro-5-nitrophenyl)-1H-benzimidazole has a molecular weight of 273.68 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-nitrophenyl)-1H-benzimidazole is sourced from PubChem (CID 168553569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).