N-[[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-nitrophenyl]methyl]prop-2-yn-1-imine

C27H28N2O3Si — CID 155726358

IUPACN-[[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-nitrophenyl]methyl]prop-2-yn-1-imine
SMILESC#C/C=N/Cc1cc([N+](=O)[O-])ccc1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H28N2O3Si/c1-5-18-28-20-23-19-24(29(30)31)17-16-22(23)21-32-33(27(2,3)4,25-12-8-6-9-13-25)26-14-10-7-11-15-26/h1,6-19H,20-21H2,2-4H3/b28-18+
InChIKeySZWFIQRPKLADCJ-MTDXEUNCSA-N
MW456.62 g/mol
LogP4.88
Rot. Bonds8

About N-[[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-nitrophenyl]methyl]prop-2-yn-1-imine

N-[[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-nitrophenyl]methyl]prop-2-yn-1-imine (PubChem CID 155726358) has the molecular formula C27H28N2O3Si and a molecular weight of 456.62 g/mol. Its IUPAC name is N-[[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-nitrophenyl]methyl]prop-2-yn-1-imine.

Molecular Properties

Compound NameN-[[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-nitrophenyl]methyl]prop-2-yn-1-imine
PubChem CID155726358
Molecular FormulaC27H28N2O3Si
Molecular Weight456.62 g/mol
Exact Mass456.19
IUPAC NameN-[[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-nitrophenyl]methyl]prop-2-yn-1-imine
SMILESC#C/C=N/Cc1cc([N+](=O)[O-])ccc1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H28N2O3Si/c1-5-18-28-20-23-19-24(29(30)31)17-16-22(23)21-32-33(27(2,3)4,25-12-8-6-9-13-25)26-14-10-7-11-15-26/h1,6-19H,20-21H2,2-4H3/b28-18+
InChIKeySZWFIQRPKLADCJ-MTDXEUNCSA-N
XLogP4.88
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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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Related Compounds

tert-butyl-[(2-iodo-4-nitrophenyl)methoxy]-dimethylsilane
CID 162768339
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-nitro-4H-1,4-benzoxazin-3-one
CID 170748803
[2-(2-bromoethyl)-4-nitrophenyl]methoxy-tert-butyl-dimethylsilane
CID 167525353
tert-butyl-(2-nitroethoxy)-diphenylsilane
CID 14974754
prop-2-ynyl N-[[5-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]methyl]-N-prop-2-ynylcarbamate
CID 163384817
2-[3-bromo-4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]benzonitrile
CID 131720219
2-[(2-chlorophenyl)methyliminomethyl]-4-nitrophenolate
CID 7606291
2-(benzyliminomethyl)-4-nitrophenolate
CID 2185214
3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1H-pyridin-2-one
CID 59410156
[4-(bromomethyl)-2-methoxyphenyl]methoxy-tert-butyl-diphenylsilane
CID 171654224
[tert-butyl(diphenyl)silyl] 2-[[tert-butyl(diphenyl)silyl]oxymethyl]benzoate
CID 11169578
2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-5-iodophenoxy]acetonitrile
CID 10506695

Frequently Asked Questions

What is the IUPAC name of N-[[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-nitrophenyl]methyl]prop-2-yn-1-imine?
The IUPAC name of N-[[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-nitrophenyl]methyl]prop-2-yn-1-imine (CID 155726358) is N-[[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-nitrophenyl]methyl]prop-2-yn-1-imine.
What is the SMILES notation for N-[[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-nitrophenyl]methyl]prop-2-yn-1-imine?
The canonical SMILES for N-[[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-nitrophenyl]methyl]prop-2-yn-1-imine is C#C/C=N/Cc1cc([N+](=O)[O-])ccc1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of N-[[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-nitrophenyl]methyl]prop-2-yn-1-imine?
The InChIKey is SZWFIQRPKLADCJ-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H28N2O3Si/c1-5-18-28-20-23-19-24(29(30)31)17-16-22(23)21-32-33(27(2,3)4,25-12-8-6-9-13-25)26-14-10-7-11-15-26/h1,6-19H,20-21H2,2-4H3/b28-18+.
What are the key properties of N-[[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-nitrophenyl]methyl]prop-2-yn-1-imine?
N-[[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-nitrophenyl]methyl]prop-2-yn-1-imine has a molecular weight of 456.62 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-nitrophenyl]methyl]prop-2-yn-1-imine is sourced from PubChem (CID 155726358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).