1-hydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-6-nitrobenzimidazole

C18H19N5O3 — CID 11382629

IUPAC1-hydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-6-nitrobenzimidazole
SMILESCN1CCN(c2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)cc2)CC1
InChIInChI=1S/C18H19N5O3/c1-20-8-10-21(11-9-20)14-4-2-13(3-5-14)18-19-16-7-6-15(23(25)26)12-17(16)22(18)24/h2-7,12,24H,8-11H2,1H3
InChIKeyWJIQINKFDNTLGK-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.60
Rot. Bonds3

About 1-hydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-6-nitrobenzimidazole

1-hydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-6-nitrobenzimidazole (PubChem CID 11382629) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 1-hydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-6-nitrobenzimidazole.

Molecular Properties

Compound Name1-hydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-6-nitrobenzimidazole
PubChem CID11382629
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name1-hydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-6-nitrobenzimidazole
SMILESCN1CCN(c2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)cc2)CC1
InChIInChI=1S/C18H19N5O3/c1-20-8-10-21(11-9-20)14-4-2-13(3-5-14)18-19-16-7-6-15(23(25)26)12-17(16)22(18)24/h2-7,12,24H,8-11H2,1H3
InChIKeyWJIQINKFDNTLGK-UHFFFAOYSA-N
XLogP2.60
TPSA87.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-6-nitrobenzimidazole?
The IUPAC name of 1-hydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-6-nitrobenzimidazole (CID 11382629) is 1-hydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-6-nitrobenzimidazole.
What is the SMILES notation for 1-hydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-6-nitrobenzimidazole?
The canonical SMILES for 1-hydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-6-nitrobenzimidazole is CN1CCN(c2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)cc2)CC1.
What is the InChIKey of 1-hydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-6-nitrobenzimidazole?
The InChIKey is WJIQINKFDNTLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-20-8-10-21(11-9-20)14-4-2-13(3-5-14)18-19-16-7-6-15(23(25)26)12-17(16)22(18)24/h2-7,12,24H,8-11H2,1H3.
What are the key properties of 1-hydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-6-nitrobenzimidazole?
1-hydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-6-nitrobenzimidazole has a molecular weight of 353.38 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-6-nitrobenzimidazole is sourced from PubChem (CID 11382629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).