tert-butyl-dimethyl-[3-(4-nitro-2H-indazol-3-yl)prop-2-ynoxy]silane

C16H21N3O3Si — CID 141205426

IUPACtert-butyl-dimethyl-[3-(4-nitro-2H-indazol-3-yl)prop-2-ynoxy]silane
SMILESCC(C)(C)[Si](C)(C)OCC#Cc1[nH]nc2cccc([N+](=O)[O-])c12
InChIInChI=1S/C16H21N3O3Si/c1-16(2,3)23(4,5)22-11-7-9-13-15-12(17-18-13)8-6-10-14(15)19(20)21/h6,8,10H,11H2,1-5H3,(H,17,18)
InChIKeyJWLCWTHUUIZXJZ-UHFFFAOYSA-N
MW331.45 g/mol
LogP3.84
Rot. Bonds3

About tert-butyl-dimethyl-[3-(4-nitro-2H-indazol-3-yl)prop-2-ynoxy]silane

tert-butyl-dimethyl-[3-(4-nitro-2H-indazol-3-yl)prop-2-ynoxy]silane (PubChem CID 141205426) has the molecular formula C16H21N3O3Si and a molecular weight of 331.45 g/mol. Its IUPAC name is tert-butyl-dimethyl-[3-(4-nitro-2H-indazol-3-yl)prop-2-ynoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[3-(4-nitro-2H-indazol-3-yl)prop-2-ynoxy]silane
PubChem CID141205426
Molecular FormulaC16H21N3O3Si
Molecular Weight331.45 g/mol
Exact Mass331.14
IUPAC Nametert-butyl-dimethyl-[3-(4-nitro-2H-indazol-3-yl)prop-2-ynoxy]silane
SMILESCC(C)(C)[Si](C)(C)OCC#Cc1[nH]nc2cccc([N+](=O)[O-])c12
InChIInChI=1S/C16H21N3O3Si/c1-16(2,3)23(4,5)22-11-7-9-13-15-12(17-18-13)8-6-10-14(15)19(20)21/h6,8,10H,11H2,1-5H3,(H,17,18)
InChIKeyJWLCWTHUUIZXJZ-UHFFFAOYSA-N
XLogP3.84
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[3-(4-nitro-2H-indazol-3-yl)prop-2-ynoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[3-(4-nitro-2H-indazol-3-yl)prop-2-ynoxy]silane (CID 141205426) is tert-butyl-dimethyl-[3-(4-nitro-2H-indazol-3-yl)prop-2-ynoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[3-(4-nitro-2H-indazol-3-yl)prop-2-ynoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[3-(4-nitro-2H-indazol-3-yl)prop-2-ynoxy]silane is CC(C)(C)[Si](C)(C)OCC#Cc1[nH]nc2cccc([N+](=O)[O-])c12.
What is the InChIKey of tert-butyl-dimethyl-[3-(4-nitro-2H-indazol-3-yl)prop-2-ynoxy]silane?
The InChIKey is JWLCWTHUUIZXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3Si/c1-16(2,3)23(4,5)22-11-7-9-13-15-12(17-18-13)8-6-10-14(15)19(20)21/h6,8,10H,11H2,1-5H3,(H,17,18).
What are the key properties of tert-butyl-dimethyl-[3-(4-nitro-2H-indazol-3-yl)prop-2-ynoxy]silane?
tert-butyl-dimethyl-[3-(4-nitro-2H-indazol-3-yl)prop-2-ynoxy]silane has a molecular weight of 331.45 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[3-(4-nitro-2H-indazol-3-yl)prop-2-ynoxy]silane is sourced from PubChem (CID 141205426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).