3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-nitrobenzaldehyde

C16H25NO5Si — CID 22436279

IUPAC3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-nitrobenzaldehyde
SMILESCC(C)(C)[Si](C)(C)OCCCOc1cccc(C=O)c1[N+](=O)[O-]
InChIInChI=1S/C16H25NO5Si/c1-16(2,3)23(4,5)22-11-7-10-21-14-9-6-8-13(12-18)15(14)17(19)20/h6,8-9,12H,7,10-11H2,1-5H3
InChIKeyNXZWTSOPEXJBBE-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.20
Rot. Bonds8

About 3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-nitrobenzaldehyde

3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-nitrobenzaldehyde (PubChem CID 22436279) has the molecular formula C16H25NO5Si and a molecular weight of 339.46 g/mol. Its IUPAC name is 3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-nitrobenzaldehyde.

Molecular Properties

Compound Name3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-nitrobenzaldehyde
PubChem CID22436279
Molecular FormulaC16H25NO5Si
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-nitrobenzaldehyde
SMILESCC(C)(C)[Si](C)(C)OCCCOc1cccc(C=O)c1[N+](=O)[O-]
InChIInChI=1S/C16H25NO5Si/c1-16(2,3)23(4,5)22-11-7-10-21-14-9-6-8-13(12-18)15(14)17(19)20/h6,8-9,12H,7,10-11H2,1-5H3
InChIKeyNXZWTSOPEXJBBE-UHFFFAOYSA-N
XLogP4.20
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

2-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]benzaldehyde
CID 175203615
2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-nitrobenzaldehyde
CID 58342218
tert-butyl-dimethyl-[2-[2-[2-[2-[2-[2-[2-[(E)-2-nitroethenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]silane
CID 169175784
2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]benzaldehyde
CID 13305849
tert-butyl-[3-(2-chlorophenoxy)propoxy]-dimethylsilane;carbon dioxide
CID 162028338
2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]-5-nitrobenzaldehyde
CID 10249406
tert-butyl-[2-(2-chloro-4-nitroimidazol-1-yl)ethoxy]-dimethylsilane
CID 25232171
2-nitro-1,3-dioctoxybenzene
CID 537243
tert-butyl-[3-[1-[2-(fluoromethoxy)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane
CID 171084857
1-(3-methoxypropoxy)-3-methyl-2-nitrobenzene
CID 75505868
2-[tert-butyl(dimethyl)silyl]oxybenzaldehyde
CID 10900635
tert-butyl-[3-[1-(4-methoxy-2-methylpyrimidin-5-yl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane
CID 171084734

Frequently Asked Questions

What is the IUPAC name of 3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-nitrobenzaldehyde?
The IUPAC name of 3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-nitrobenzaldehyde (CID 22436279) is 3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-nitrobenzaldehyde.
What is the SMILES notation for 3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-nitrobenzaldehyde?
The canonical SMILES for 3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-nitrobenzaldehyde is CC(C)(C)[Si](C)(C)OCCCOc1cccc(C=O)c1[N+](=O)[O-].
What is the InChIKey of 3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-nitrobenzaldehyde?
The InChIKey is NXZWTSOPEXJBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5Si/c1-16(2,3)23(4,5)22-11-7-10-21-14-9-6-8-13(12-18)15(14)17(19)20/h6,8-9,12H,7,10-11H2,1-5H3.
What are the key properties of 3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-nitrobenzaldehyde?
3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-nitrobenzaldehyde has a molecular weight of 339.46 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-nitrobenzaldehyde is sourced from PubChem (CID 22436279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).