1-hydroxy-6-nitrobenzimidazole;hydrochloride

C7H6ClN3O3 — CID 14062559

IUPAC1-hydroxy-6-nitrobenzimidazole;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2ncn(O)c2c1
InChIInChI=1S/C7H5N3O3.ClH/c11-9-4-8-6-2-1-5(10(12)13)3-7(6)9;/h1-4,11H;1H
InChIKeyLOJVTWHDIRCOJK-UHFFFAOYSA-N
MW215.60 g/mol
LogP1.60
Rot. Bonds1

About 1-hydroxy-6-nitrobenzimidazole;hydrochloride

1-hydroxy-6-nitrobenzimidazole;hydrochloride (PubChem CID 14062559) has the molecular formula C7H6ClN3O3 and a molecular weight of 215.60 g/mol. Its IUPAC name is 1-hydroxy-6-nitrobenzimidazole;hydrochloride.

Molecular Properties

Compound Name1-hydroxy-6-nitrobenzimidazole;hydrochloride
PubChem CID14062559
Molecular FormulaC7H6ClN3O3
Molecular Weight215.60 g/mol
Exact Mass215.01
IUPAC Name1-hydroxy-6-nitrobenzimidazole;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2ncn(O)c2c1
InChIInChI=1S/C7H5N3O3.ClH/c11-9-4-8-6-2-1-5(10(12)13)3-7(6)9;/h1-4,11H;1H
InChIKeyLOJVTWHDIRCOJK-UHFFFAOYSA-N
XLogP1.60
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.60
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_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

(6-nitrobenzimidazol-1-yl) thiohypofluorite
CID 170769369
N'-hydroxy-3-(6-nitrobenzimidazol-1-yl)propanimidamide
CID 91622335
5-nitro-1-sulfanylbenzimidazole
CID 22323469
4-[(6-nitrobenzimidazol-1-yl)methyl]morpholine
CID 3025471
1-hydroxy-2-(4-methylphenyl)-6-nitrobenzimidazole
CID 59754379
N-[(6-nitrobenzimidazol-1-yl)methyl]-N-octyloctan-1-amine
CID 134294693
2-chloro-5-nitrobenzotriazole
CID 142674252
N-[2-(6-nitrobenzimidazol-1-yl)ethylcarbamoyl]propanamide
CID 3050480
1-hydroxy-6-nitro-2-pyridin-4-ylbenzimidazole
CID 59754587
2-(1-hydroxy-6-nitrobenzimidazol-2-yl)-1,3-thiazole
CID 10332908
4-[2-(6-nitrobenzimidazol-1-yl)ethyl]morpholin-4-ium chloride
CID 139067332
2-(4-chlorophenyl)-1-hydroxy-6-nitrobenzimidazole
CID 1476973

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-6-nitrobenzimidazole;hydrochloride?
The IUPAC name of 1-hydroxy-6-nitrobenzimidazole;hydrochloride (CID 14062559) is 1-hydroxy-6-nitrobenzimidazole;hydrochloride.
What is the SMILES notation for 1-hydroxy-6-nitrobenzimidazole;hydrochloride?
The canonical SMILES for 1-hydroxy-6-nitrobenzimidazole;hydrochloride is Cl.O=[N+]([O-])c1ccc2ncn(O)c2c1.
What is the InChIKey of 1-hydroxy-6-nitrobenzimidazole;hydrochloride?
The InChIKey is LOJVTWHDIRCOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O3.ClH/c11-9-4-8-6-2-1-5(10(12)13)3-7(6)9;/h1-4,11H;1H.
What are the key properties of 1-hydroxy-6-nitrobenzimidazole;hydrochloride?
1-hydroxy-6-nitrobenzimidazole;hydrochloride has a molecular weight of 215.60 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6-nitrobenzimidazole;hydrochloride is sourced from PubChem (CID 14062559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).