3-chloro-4-nitro-1-[[(2R)-oxiran-2-yl]methyl]indazole

C10H8ClN3O3 — CID 99868003

IUPAC3-chloro-4-nitro-1-[[(2R)-oxiran-2-yl]methyl]indazole
SMILESO=[N+]([O-])c1cccc2c1c(Cl)nn2C[C@@H]1CO1
InChIInChI=1S/C10H8ClN3O3/c11-10-9-7(2-1-3-8(9)14(15)16)13(12-10)4-6-5-17-6/h1-3,6H,4-5H2/t6-/m1/s1
InChIKeyHMLUVLNVCJSCMR-ZCFIWIBFSA-N
MW253.65 g/mol
LogP2.00
Rot. Bonds3

About 3-chloro-4-nitro-1-[[(2R)-oxiran-2-yl]methyl]indazole

3-chloro-4-nitro-1-[[(2R)-oxiran-2-yl]methyl]indazole (PubChem CID 99868003) has the molecular formula C10H8ClN3O3 and a molecular weight of 253.65 g/mol. Its IUPAC name is 3-chloro-4-nitro-1-[[(2R)-oxiran-2-yl]methyl]indazole.

Molecular Properties

Compound Name3-chloro-4-nitro-1-[[(2R)-oxiran-2-yl]methyl]indazole
PubChem CID99868003
Molecular FormulaC10H8ClN3O3
Molecular Weight253.65 g/mol
Exact Mass253.03
IUPAC Name3-chloro-4-nitro-1-[[(2R)-oxiran-2-yl]methyl]indazole
SMILESO=[N+]([O-])c1cccc2c1c(Cl)nn2C[C@@H]1CO1
InChIInChI=1S/C10H8ClN3O3/c11-10-9-7(2-1-3-8(9)14(15)16)13(12-10)4-6-5-17-6/h1-3,6H,4-5H2/t6-/m1/s1
InChIKeyHMLUVLNVCJSCMR-ZCFIWIBFSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-nitro-1-[[(2R)-oxiran-2-yl]methyl]indazole?
The IUPAC name of 3-chloro-4-nitro-1-[[(2R)-oxiran-2-yl]methyl]indazole (CID 99868003) is 3-chloro-4-nitro-1-[[(2R)-oxiran-2-yl]methyl]indazole.
What is the SMILES notation for 3-chloro-4-nitro-1-[[(2R)-oxiran-2-yl]methyl]indazole?
The canonical SMILES for 3-chloro-4-nitro-1-[[(2R)-oxiran-2-yl]methyl]indazole is O=[N+]([O-])c1cccc2c1c(Cl)nn2C[C@@H]1CO1.
What is the InChIKey of 3-chloro-4-nitro-1-[[(2R)-oxiran-2-yl]methyl]indazole?
The InChIKey is HMLUVLNVCJSCMR-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H8ClN3O3/c11-10-9-7(2-1-3-8(9)14(15)16)13(12-10)4-6-5-17-6/h1-3,6H,4-5H2/t6-/m1/s1.
What are the key properties of 3-chloro-4-nitro-1-[[(2R)-oxiran-2-yl]methyl]indazole?
3-chloro-4-nitro-1-[[(2R)-oxiran-2-yl]methyl]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 3-chloro-4-nitro-1-[[(2R)-oxiran-2-yl]methyl]indazole is sourced from PubChem (CID 99868003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).