5-[(5-nitrobenzimidazol-1-yl)methyl]quinolin-8-ol

C17H12N4O3 — CID 155541564

IUPAC5-[(5-nitrobenzimidazol-1-yl)methyl]quinolin-8-ol
SMILESO=[N+]([O-])c1ccc2c(c1)ncn2Cc1ccc(O)c2ncccc12
InChIInChI=1S/C17H12N4O3/c22-16-6-3-11(13-2-1-7-18-17(13)16)9-20-10-19-14-8-12(21(23)24)4-5-15(14)20/h1-8,10,22H,9H2
InChIKeyCPIHNVDLTFAAEW-UHFFFAOYSA-N
MW320.31 g/mol
LogP3.25
Rot. Bonds3

About 5-[(5-nitrobenzimidazol-1-yl)methyl]quinolin-8-ol

5-[(5-nitrobenzimidazol-1-yl)methyl]quinolin-8-ol (PubChem CID 155541564) has the molecular formula C17H12N4O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is 5-[(5-nitrobenzimidazol-1-yl)methyl]quinolin-8-ol.

Molecular Properties

Compound Name5-[(5-nitrobenzimidazol-1-yl)methyl]quinolin-8-ol
PubChem CID155541564
Molecular FormulaC17H12N4O3
Molecular Weight320.31 g/mol
Exact Mass320.09
IUPAC Name5-[(5-nitrobenzimidazol-1-yl)methyl]quinolin-8-ol
SMILESO=[N+]([O-])c1ccc2c(c1)ncn2Cc1ccc(O)c2ncccc12
InChIInChI=1S/C17H12N4O3/c22-16-6-3-11(13-2-1-7-18-17(13)16)9-20-10-19-14-8-12(21(23)24)4-5-15(14)20/h1-8,10,22H,9H2
InChIKeyCPIHNVDLTFAAEW-UHFFFAOYSA-N
XLogP3.25
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-nitro-1-(pyrazin-2-ylmethyl)benzimidazole
CID 171785152
1,8-dihydroxy-3-[(5-nitrobenzimidazol-1-yl)methyl]anthracene-9,10-dione
CID 162652075
5-[(5-nitro-1,3-benzothiazol-2-yl)diazenyl]quinolin-8-ol
CID 136912409
5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinolin-8-ol
CID 170453994
5-nitro-1-sulfanylbenzimidazole
CID 22323469
6-[(8-hydroxyquinolin-5-yl)methyl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-one
CID 167987804
5-(1,2,4-triazol-1-ylmethyl)quinolin-8-ol
CID 155551807
5-[(dimethylamino)methyl]quinolin-8-ol
CID 5118731
methyl 3-methoxy-4-[(6-nitrobenzimidazol-1-yl)methyl]benzoate
CID 14763096
benzene;5-nitroquinolin-8-ol;ruthenium(2+);chloride
CID 51353266
5-(methylsulfanylmethyl)quinolin-8-ol
CID 58730254
2-[(6-nitro-4-oxoquinazolin-3-yl)methyl]benzonitrile
CID 7568963

Frequently Asked Questions

What is the IUPAC name of 5-[(5-nitrobenzimidazol-1-yl)methyl]quinolin-8-ol?
The IUPAC name of 5-[(5-nitrobenzimidazol-1-yl)methyl]quinolin-8-ol (CID 155541564) is 5-[(5-nitrobenzimidazol-1-yl)methyl]quinolin-8-ol.
What is the SMILES notation for 5-[(5-nitrobenzimidazol-1-yl)methyl]quinolin-8-ol?
The canonical SMILES for 5-[(5-nitrobenzimidazol-1-yl)methyl]quinolin-8-ol is O=[N+]([O-])c1ccc2c(c1)ncn2Cc1ccc(O)c2ncccc12.
What is the InChIKey of 5-[(5-nitrobenzimidazol-1-yl)methyl]quinolin-8-ol?
The InChIKey is CPIHNVDLTFAAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O3/c22-16-6-3-11(13-2-1-7-18-17(13)16)9-20-10-19-14-8-12(21(23)24)4-5-15(14)20/h1-8,10,22H,9H2.
What are the key properties of 5-[(5-nitrobenzimidazol-1-yl)methyl]quinolin-8-ol?
5-[(5-nitrobenzimidazol-1-yl)methyl]quinolin-8-ol has a molecular weight of 320.31 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-nitrobenzimidazol-1-yl)methyl]quinolin-8-ol is sourced from PubChem (CID 155541564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).