2-(3-imidazol-1-ylpropyliminomethyl)-4-nitrophenol

C13H14N4O3 — CID 4308241

IUPAC2-(3-imidazol-1-ylpropyliminomethyl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/CCCn2ccnc2)c1
InChIInChI=1S/C13H14N4O3/c18-13-3-2-12(17(19)20)8-11(13)9-14-4-1-6-16-7-5-15-10-16/h2-3,5,7-10,18H,1,4,6H2/b14-9+
InChIKeyNTDFNVGMRUUCCS-NTEUORMPSA-N
MW274.28 g/mol
LogP2.01
Rot. Bonds6

About 2-(3-imidazol-1-ylpropyliminomethyl)-4-nitrophenol

2-(3-imidazol-1-ylpropyliminomethyl)-4-nitrophenol (PubChem CID 4308241) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-(3-imidazol-1-ylpropyliminomethyl)-4-nitrophenol.

Molecular Properties

Compound Name2-(3-imidazol-1-ylpropyliminomethyl)-4-nitrophenol
PubChem CID4308241
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name2-(3-imidazol-1-ylpropyliminomethyl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/CCCn2ccnc2)c1
InChIInChI=1S/C13H14N4O3/c18-13-3-2-12(17(19)20)8-11(13)9-14-4-1-6-16-7-5-15-10-16/h2-3,5,7-10,18H,1,4,6H2/b14-9+
InChIKeyNTDFNVGMRUUCCS-NTEUORMPSA-N
XLogP2.01
TPSA93.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(3-imidazol-1-ylpropyliminomethyl)-4-nitrophenol 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 2-(3-imidazol-1-ylpropyliminomethyl)-4-nitrophenol?
The IUPAC name of 2-(3-imidazol-1-ylpropyliminomethyl)-4-nitrophenol (CID 4308241) is 2-(3-imidazol-1-ylpropyliminomethyl)-4-nitrophenol.
What is the SMILES notation for 2-(3-imidazol-1-ylpropyliminomethyl)-4-nitrophenol?
The canonical SMILES for 2-(3-imidazol-1-ylpropyliminomethyl)-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(/C=N/CCCn2ccnc2)c1.
What is the InChIKey of 2-(3-imidazol-1-ylpropyliminomethyl)-4-nitrophenol?
The InChIKey is NTDFNVGMRUUCCS-NTEUORMPSA-N. The full InChI is InChI=1S/C13H14N4O3/c18-13-3-2-12(17(19)20)8-11(13)9-14-4-1-6-16-7-5-15-10-16/h2-3,5,7-10,18H,1,4,6H2/b14-9+.
What are the key properties of 2-(3-imidazol-1-ylpropyliminomethyl)-4-nitrophenol?
2-(3-imidazol-1-ylpropyliminomethyl)-4-nitrophenol has a molecular weight of 274.28 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imidazol-1-ylpropyliminomethyl)-4-nitrophenol is sourced from PubChem (CID 4308241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).