1-(4-nitrophenyl)-3-trimethoxysilylheptan-1-one

C16H25NO6Si — CID 70539289

IUPAC1-(4-nitrophenyl)-3-trimethoxysilylheptan-1-one
SMILESCCCCC(CC(=O)c1ccc([N+](=O)[O-])cc1)[Si](OC)(OC)OC
InChIInChI=1S/C16H25NO6Si/c1-5-6-7-15(24(21-2,22-3)23-4)12-16(18)13-8-10-14(11-9-13)17(19)20/h8-11,15H,5-7,12H2,1-4H3
InChIKeyAHCMUCGHUJWHNU-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.61
Rot. Bonds11

About 1-(4-nitrophenyl)-3-trimethoxysilylheptan-1-one

1-(4-nitrophenyl)-3-trimethoxysilylheptan-1-one (PubChem CID 70539289) has the molecular formula C16H25NO6Si and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-trimethoxysilylheptan-1-one.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-trimethoxysilylheptan-1-one
PubChem CID70539289
Molecular FormulaC16H25NO6Si
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Name1-(4-nitrophenyl)-3-trimethoxysilylheptan-1-one
SMILESCCCCC(CC(=O)c1ccc([N+](=O)[O-])cc1)[Si](OC)(OC)OC
InChIInChI=1S/C16H25NO6Si/c1-5-6-7-15(24(21-2,22-3)23-4)12-16(18)13-8-10-14(11-9-13)17(19)20/h8-11,15H,5-7,12H2,1-4H3
InChIKeyAHCMUCGHUJWHNU-UHFFFAOYSA-N
XLogP3.61
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

(3R)-3-methyl-1-(4-nitrophenyl)nonan-1-one
CID 70960327
2-ethylhexyl 4-nitrobenzoate
CID 591313
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CID 174799830
(2S)-2-(4-nitrobenzoyl)oxyhexanoic acid
CID 71382838
1-(4-nitrophenyl)-2-pentan-2-yloxyethanone
CID 102982861
methyl 2,4-bis(4-nitrophenyl)-4-oxobutanoate
CID 10133009
(2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid
CID 825773
1-(4-nitrophenyl)octane-1,3-dione
CID 43321168
diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate
CID 11792240
1-(4-nitrophenyl)-2-pentylsulfanylethanone
CID 107752457
ethyl 2-(4-nitrophenyl)hexanoate
CID 67154048
4,4-difluoro-3-hydroxy-1-(4-nitrophenyl)butan-1-one
CID 10868546

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-trimethoxysilylheptan-1-one?
The IUPAC name of 1-(4-nitrophenyl)-3-trimethoxysilylheptan-1-one (CID 70539289) is 1-(4-nitrophenyl)-3-trimethoxysilylheptan-1-one.
What is the SMILES notation for 1-(4-nitrophenyl)-3-trimethoxysilylheptan-1-one?
The canonical SMILES for 1-(4-nitrophenyl)-3-trimethoxysilylheptan-1-one is CCCCC(CC(=O)c1ccc([N+](=O)[O-])cc1)[Si](OC)(OC)OC.
What is the InChIKey of 1-(4-nitrophenyl)-3-trimethoxysilylheptan-1-one?
The InChIKey is AHCMUCGHUJWHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO6Si/c1-5-6-7-15(24(21-2,22-3)23-4)12-16(18)13-8-10-14(11-9-13)17(19)20/h8-11,15H,5-7,12H2,1-4H3.
What are the key properties of 1-(4-nitrophenyl)-3-trimethoxysilylheptan-1-one?
1-(4-nitrophenyl)-3-trimethoxysilylheptan-1-one has a molecular weight of 355.46 g/mol, XLogP of 3.61, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-trimethoxysilylheptan-1-one is sourced from PubChem (CID 70539289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).