4-nitro-2-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C18H24BN3O5 — CID 23134615

IUPAC4-nitro-2-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCC1(C)OB(c2ccc3nn(C4CCCCO4)cc3c2[N+](=O)[O-])OC1(C)C
InChIInChI=1S/C18H24BN3O5/c1-17(2)18(3,4)27-19(26-17)13-8-9-14-12(16(13)22(23)24)11-21(20-14)15-7-5-6-10-25-15/h8-9,11,15H,5-7,10H2,1-4H3
InChIKeyIECXFXKKTHQBSN-UHFFFAOYSA-N
MW373.22 g/mol
LogP2.94
Rot. Bonds3

About 4-nitro-2-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

4-nitro-2-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 23134615) has the molecular formula C18H24BN3O5 and a molecular weight of 373.22 g/mol. Its IUPAC name is 4-nitro-2-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name4-nitro-2-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID23134615
Molecular FormulaC18H24BN3O5
Molecular Weight373.22 g/mol
Exact Mass373.18
IUPAC Name4-nitro-2-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCC1(C)OB(c2ccc3nn(C4CCCCO4)cc3c2[N+](=O)[O-])OC1(C)C
InChIInChI=1S/C18H24BN3O5/c1-17(2)18(3,4)27-19(26-17)13-8-9-14-12(16(13)22(23)24)11-21(20-14)15-7-5-6-10-25-15/h8-9,11,15H,5-7,10H2,1-4H3
InChIKeyIECXFXKKTHQBSN-UHFFFAOYSA-N
XLogP2.94
TPSA88.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.22
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 4-nitro-2-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 23134615) is 4-nitro-2-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 4-nitro-2-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 4-nitro-2-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is CC1(C)OB(c2ccc3nn(C4CCCCO4)cc3c2[N+](=O)[O-])OC1(C)C.
What is the InChIKey of 4-nitro-2-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is IECXFXKKTHQBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BN3O5/c1-17(2)18(3,4)27-19(26-17)13-8-9-14-12(16(13)22(23)24)11-21(20-14)15-7-5-6-10-25-15/h8-9,11,15H,5-7,10H2,1-4H3.
What are the key properties of 4-nitro-2-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
4-nitro-2-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 373.22 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 23134615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).