4-[2-(6-nitrobenzimidazol-1-yl)ethyl]morpholin-4-ium chloride

C13H17ClN4O3 — CID 139067332

IUPAC4-[2-(6-nitrobenzimidazol-1-yl)ethyl]morpholin-4-ium chloride
SMILESO=[N+]([O-])c1ccc2ncn(CC[NH+]3CCOCC3)c2c1.[Cl-]
InChIInChI=1S/C13H16N4O3.ClH/c18-17(19)11-1-2-12-13(9-11)16(10-14-12)4-3-15-5-7-20-8-6-15;/h1-2,9-10H,3-8H2;1H
InChIKeyGUGQNLAAGWZWRS-UHFFFAOYSA-N
MW312.76 g/mol
LogP-3.14
Rot. Bonds4

About 4-[2-(6-nitrobenzimidazol-1-yl)ethyl]morpholin-4-ium chloride

4-[2-(6-nitrobenzimidazol-1-yl)ethyl]morpholin-4-ium chloride (PubChem CID 139067332) has the molecular formula C13H17ClN4O3 and a molecular weight of 312.76 g/mol. Its IUPAC name is 4-[2-(6-nitrobenzimidazol-1-yl)ethyl]morpholin-4-ium chloride.

Molecular Properties

Compound Name4-[2-(6-nitrobenzimidazol-1-yl)ethyl]morpholin-4-ium chloride
PubChem CID139067332
Molecular FormulaC13H17ClN4O3
Molecular Weight312.76 g/mol
Exact Mass312.10
IUPAC Name4-[2-(6-nitrobenzimidazol-1-yl)ethyl]morpholin-4-ium chloride
SMILESO=[N+]([O-])c1ccc2ncn(CC[NH+]3CCOCC3)c2c1.[Cl-]
InChIInChI=1S/C13H16N4O3.ClH/c18-17(19)11-1-2-12-13(9-11)16(10-14-12)4-3-15-5-7-20-8-6-15;/h1-2,9-10H,3-8H2;1H
InChIKeyGUGQNLAAGWZWRS-UHFFFAOYSA-N
XLogP-3.14
TPSA74.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 5-3.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[2-(6-nitrobenzimidazol-1-yl)ethyl]morpholin-4-ium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-nitrobenzimidazol-1-yl)ethyl]morpholin-4-ium chloride?
The IUPAC name of 4-[2-(6-nitrobenzimidazol-1-yl)ethyl]morpholin-4-ium chloride (CID 139067332) is 4-[2-(6-nitrobenzimidazol-1-yl)ethyl]morpholin-4-ium chloride.
What is the SMILES notation for 4-[2-(6-nitrobenzimidazol-1-yl)ethyl]morpholin-4-ium chloride?
The canonical SMILES for 4-[2-(6-nitrobenzimidazol-1-yl)ethyl]morpholin-4-ium chloride is O=[N+]([O-])c1ccc2ncn(CC[NH+]3CCOCC3)c2c1.[Cl-].
What is the InChIKey of 4-[2-(6-nitrobenzimidazol-1-yl)ethyl]morpholin-4-ium chloride?
The InChIKey is GUGQNLAAGWZWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3.ClH/c18-17(19)11-1-2-12-13(9-11)16(10-14-12)4-3-15-5-7-20-8-6-15;/h1-2,9-10H,3-8H2;1H.
What are the key properties of 4-[2-(6-nitrobenzimidazol-1-yl)ethyl]morpholin-4-ium chloride?
4-[2-(6-nitrobenzimidazol-1-yl)ethyl]morpholin-4-ium chloride has a molecular weight of 312.76 g/mol, XLogP of -3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-nitrobenzimidazol-1-yl)ethyl]morpholin-4-ium chloride is sourced from PubChem (CID 139067332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).