N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-nitrophenyl]acetamide

C30H48N4O8Si2 — CID 139075343

IUPACN-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-nitrophenyl]acetamide
SMILESCC(=O)Nc1cc(CO[Si](C)(C)C(C)(C)C)cc([N+](=O)[O-])c1.CC(=O)Nc1cc(CO[Si](C)(C)C(C)(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/2C15H24N2O4Si/c2*1-11(18)16-13-7-12(8-14(9-13)17(19)20)10-21-22(5,6)15(2,3)4/h2*7-9H,10H2,1-6H3,(H,16,18)
InChIKeyALTATXGKZAXVEY-UHFFFAOYSA-N
MW648.91 g/mol
LogP8.15
Rot. Bonds10

About N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-nitrophenyl]acetamide

N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-nitrophenyl]acetamide (PubChem CID 139075343) has the molecular formula C30H48N4O8Si2 and a molecular weight of 648.91 g/mol. Its IUPAC name is N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-nitrophenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-nitrophenyl]acetamide
PubChem CID139075343
Molecular FormulaC30H48N4O8Si2
Molecular Weight648.91 g/mol
Exact Mass648.30
IUPAC NameN-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-nitrophenyl]acetamide
SMILESCC(=O)Nc1cc(CO[Si](C)(C)C(C)(C)C)cc([N+](=O)[O-])c1.CC(=O)Nc1cc(CO[Si](C)(C)C(C)(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/2C15H24N2O4Si/c2*1-11(18)16-13-7-12(8-14(9-13)17(19)20)10-21-22(5,6)15(2,3)4/h2*7-9H,10H2,1-6H3,(H,16,18)
InChIKeyALTATXGKZAXVEY-UHFFFAOYSA-N
XLogP8.15
TPSA162.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.91
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-[3-(2-hydroxyethyl)-5-nitrophenyl]acetamide
CID 91552983
tert-butyl-[[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethoxy]-dimethylsilane;[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethanol
CID 157469000
bis[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-dimethylphenyl] carbonate
CID 10325443
methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxybenzoate
CID 58377303
tert-butyl-[(2-iodo-4-nitrophenyl)methoxy]-dimethylsilane
CID 162768339
benzyl-[(3,5-dinitrophenyl)methoxy]-dimethylsilane
CID 91737520
N-(3-fluoro-5-nitrophenyl)-2-methoxy-2-methylpropanamide
CID 107335345
N-(11-acetamido-17,23-dinitro-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl)acetamide
CID 10533346
methyl 2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethylphenoxy]acetate
CID 165005191
methyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-2-carboxylate
CID 90375137
1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethanone
CID 171363881
5-[[tert-butyl(dimethyl)silyl]oxymethyl]benzene-1,3-diamine
CID 71429023

Frequently Asked Questions

What is the IUPAC name of N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-nitrophenyl]acetamide?
The IUPAC name of N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-nitrophenyl]acetamide (CID 139075343) is N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-nitrophenyl]acetamide.
What is the SMILES notation for N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-nitrophenyl]acetamide?
The canonical SMILES for N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-nitrophenyl]acetamide is CC(=O)Nc1cc(CO[Si](C)(C)C(C)(C)C)cc([N+](=O)[O-])c1.CC(=O)Nc1cc(CO[Si](C)(C)C(C)(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-nitrophenyl]acetamide?
The InChIKey is ALTATXGKZAXVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H24N2O4Si/c2*1-11(18)16-13-7-12(8-14(9-13)17(19)20)10-21-22(5,6)15(2,3)4/h2*7-9H,10H2,1-6H3,(H,16,18).
What are the key properties of N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-nitrophenyl]acetamide?
N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-nitrophenyl]acetamide has a molecular weight of 648.91 g/mol, XLogP of 8.15, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-nitrophenyl]acetamide is sourced from PubChem (CID 139075343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).