2-nitro-3-(1-tritylimidazol-4-yl)propan-1-ol

C25H23N3O3 — CID 118989851

IUPAC2-nitro-3-(1-tritylimidazol-4-yl)propan-1-ol
SMILESO=[N+]([O-])C(CO)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C25H23N3O3/c29-18-24(28(30)31)16-23-17-27(19-26-23)25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,17,19,24,29H,16,18H2
InChIKeyLJHAUJNWNCRKSH-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.90
Rot. Bonds8

About 2-nitro-3-(1-tritylimidazol-4-yl)propan-1-ol

2-nitro-3-(1-tritylimidazol-4-yl)propan-1-ol (PubChem CID 118989851) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-nitro-3-(1-tritylimidazol-4-yl)propan-1-ol.

Molecular Properties

Compound Name2-nitro-3-(1-tritylimidazol-4-yl)propan-1-ol
PubChem CID118989851
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name2-nitro-3-(1-tritylimidazol-4-yl)propan-1-ol
SMILESO=[N+]([O-])C(CO)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C25H23N3O3/c29-18-24(28(30)31)16-23-17-27(19-26-23)25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,17,19,24,29H,16,18H2
InChIKeyLJHAUJNWNCRKSH-UHFFFAOYSA-N
XLogP3.90
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.90
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-nitro-3-(1-tritylimidazol-4-yl)propan-1-ol 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-nitro-3-(1-tritylimidazol-4-yl)propan-1-ol?
The IUPAC name of 2-nitro-3-(1-tritylimidazol-4-yl)propan-1-ol (CID 118989851) is 2-nitro-3-(1-tritylimidazol-4-yl)propan-1-ol.
What is the SMILES notation for 2-nitro-3-(1-tritylimidazol-4-yl)propan-1-ol?
The canonical SMILES for 2-nitro-3-(1-tritylimidazol-4-yl)propan-1-ol is O=[N+]([O-])C(CO)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of 2-nitro-3-(1-tritylimidazol-4-yl)propan-1-ol?
The InChIKey is LJHAUJNWNCRKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c29-18-24(28(30)31)16-23-17-27(19-26-23)25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,17,19,24,29H,16,18H2.
What are the key properties of 2-nitro-3-(1-tritylimidazol-4-yl)propan-1-ol?
2-nitro-3-(1-tritylimidazol-4-yl)propan-1-ol has a molecular weight of 413.48 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-(1-tritylimidazol-4-yl)propan-1-ol is sourced from PubChem (CID 118989851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).