5-chloro-3-nitro-1-(oxiran-2-ylmethyl)indazole

C10H8ClN3O3 — CID 76850736

IUPAC5-chloro-3-nitro-1-(oxiran-2-ylmethyl)indazole
SMILESO=[N+]([O-])c1nn(CC2CO2)c2ccc(Cl)cc12
InChIInChI=1S/C10H8ClN3O3/c11-6-1-2-9-8(3-6)10(14(15)16)12-13(9)4-7-5-17-7/h1-3,7H,4-5H2
InChIKeyQBIDBVRAIVFYCU-UHFFFAOYSA-N
MW253.65 g/mol
LogP2.00
Rot. Bonds3

About 5-chloro-3-nitro-1-(oxiran-2-ylmethyl)indazole

5-chloro-3-nitro-1-(oxiran-2-ylmethyl)indazole (PubChem CID 76850736) has the molecular formula C10H8ClN3O3 and a molecular weight of 253.65 g/mol. Its IUPAC name is 5-chloro-3-nitro-1-(oxiran-2-ylmethyl)indazole.

Molecular Properties

Compound Name5-chloro-3-nitro-1-(oxiran-2-ylmethyl)indazole
PubChem CID76850736
Molecular FormulaC10H8ClN3O3
Molecular Weight253.65 g/mol
Exact Mass253.03
IUPAC Name5-chloro-3-nitro-1-(oxiran-2-ylmethyl)indazole
SMILESO=[N+]([O-])c1nn(CC2CO2)c2ccc(Cl)cc12
InChIInChI=1S/C10H8ClN3O3/c11-6-1-2-9-8(3-6)10(14(15)16)12-13(9)4-7-5-17-7/h1-3,7H,4-5H2
InChIKeyQBIDBVRAIVFYCU-UHFFFAOYSA-N
XLogP2.00
TPSA73.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.65
LogP ≤ 52.00
H-Bond Donors ≤ 50
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 5-chloro-3-nitro-1-(oxiran-2-ylmethyl)indazole 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 5-chloro-3-nitro-1-(oxiran-2-ylmethyl)indazole?
The IUPAC name of 5-chloro-3-nitro-1-(oxiran-2-ylmethyl)indazole (CID 76850736) is 5-chloro-3-nitro-1-(oxiran-2-ylmethyl)indazole.
What is the SMILES notation for 5-chloro-3-nitro-1-(oxiran-2-ylmethyl)indazole?
The canonical SMILES for 5-chloro-3-nitro-1-(oxiran-2-ylmethyl)indazole is O=[N+]([O-])c1nn(CC2CO2)c2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-3-nitro-1-(oxiran-2-ylmethyl)indazole?
The InChIKey is QBIDBVRAIVFYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O3/c11-6-1-2-9-8(3-6)10(14(15)16)12-13(9)4-7-5-17-7/h1-3,7H,4-5H2.
What are the key properties of 5-chloro-3-nitro-1-(oxiran-2-ylmethyl)indazole?
5-chloro-3-nitro-1-(oxiran-2-ylmethyl)indazole has a molecular weight of 253.65 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-nitro-1-(oxiran-2-ylmethyl)indazole is sourced from PubChem (CID 76850736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).