tert-butyl-[2-[2-(5-cyclopropyltetrazol-1-yl)-4-nitrophenoxy]ethoxy]-dimethylsilane

C18H27N5O4Si — CID 86704528

IUPACtert-butyl-[2-[2-(5-cyclopropyltetrazol-1-yl)-4-nitrophenoxy]ethoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCCOc1ccc([N+](=O)[O-])cc1-n1nnnc1C1CC1
InChIInChI=1S/C18H27N5O4Si/c1-18(2,3)28(4,5)27-11-10-26-16-9-8-14(23(24)25)12-15(16)22-17(13-6-7-13)19-20-21-22/h8-9,12-13H,6-7,10-11H2,1-5H3
InChIKeyOFYUZLQGIPDMQS-UHFFFAOYSA-N
MW405.53 g/mol
LogP3.85
Rot. Bonds8

About tert-butyl-[2-[2-(5-cyclopropyltetrazol-1-yl)-4-nitrophenoxy]ethoxy]-dimethylsilane

tert-butyl-[2-[2-(5-cyclopropyltetrazol-1-yl)-4-nitrophenoxy]ethoxy]-dimethylsilane (PubChem CID 86704528) has the molecular formula C18H27N5O4Si and a molecular weight of 405.53 g/mol. Its IUPAC name is tert-butyl-[2-[2-(5-cyclopropyltetrazol-1-yl)-4-nitrophenoxy]ethoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[2-[2-(5-cyclopropyltetrazol-1-yl)-4-nitrophenoxy]ethoxy]-dimethylsilane
PubChem CID86704528
Molecular FormulaC18H27N5O4Si
Molecular Weight405.53 g/mol
Exact Mass405.18
IUPAC Nametert-butyl-[2-[2-(5-cyclopropyltetrazol-1-yl)-4-nitrophenoxy]ethoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCCOc1ccc([N+](=O)[O-])cc1-n1nnnc1C1CC1
InChIInChI=1S/C18H27N5O4Si/c1-18(2,3)28(4,5)27-11-10-26-16-9-8-14(23(24)25)12-15(16)22-17(13-6-7-13)19-20-21-22/h8-9,12-13H,6-7,10-11H2,1-5H3
InChIKeyOFYUZLQGIPDMQS-UHFFFAOYSA-N
XLogP3.85
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 tert-butyl-[2-[2-(5-cyclopropyltetrazol-1-yl)-4-nitrophenoxy]ethoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[2-[2-(5-cyclopropyltetrazol-1-yl)-4-nitrophenoxy]ethoxy]-dimethylsilane (CID 86704528) is tert-butyl-[2-[2-(5-cyclopropyltetrazol-1-yl)-4-nitrophenoxy]ethoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[2-[2-(5-cyclopropyltetrazol-1-yl)-4-nitrophenoxy]ethoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[2-[2-(5-cyclopropyltetrazol-1-yl)-4-nitrophenoxy]ethoxy]-dimethylsilane is CC(C)(C)[Si](C)(C)OCCOc1ccc([N+](=O)[O-])cc1-n1nnnc1C1CC1.
What is the InChIKey of tert-butyl-[2-[2-(5-cyclopropyltetrazol-1-yl)-4-nitrophenoxy]ethoxy]-dimethylsilane?
The InChIKey is OFYUZLQGIPDMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O4Si/c1-18(2,3)28(4,5)27-11-10-26-16-9-8-14(23(24)25)12-15(16)22-17(13-6-7-13)19-20-21-22/h8-9,12-13H,6-7,10-11H2,1-5H3.
What are the key properties of tert-butyl-[2-[2-(5-cyclopropyltetrazol-1-yl)-4-nitrophenoxy]ethoxy]-dimethylsilane?
tert-butyl-[2-[2-(5-cyclopropyltetrazol-1-yl)-4-nitrophenoxy]ethoxy]-dimethylsilane has a molecular weight of 405.53 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[2-(5-cyclopropyltetrazol-1-yl)-4-nitrophenoxy]ethoxy]-dimethylsilane is sourced from PubChem (CID 86704528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).