4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-1,4-benzoxazin-3-one

C16H24N2O5Si — CID 58653174

IUPAC4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-1,4-benzoxazin-3-one
SMILESCC(C)(C)[Si](C)(C)OCCN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H24N2O5Si/c1-16(2,3)24(4,5)23-9-8-17-13-10-12(18(20)21)6-7-14(13)22-11-15(17)19/h6-7,10H,8-9,11H2,1-5H3
InChIKeyONCGTGBUUXBKOZ-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.34
Rot. Bonds5

About 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-1,4-benzoxazin-3-one

4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-1,4-benzoxazin-3-one (PubChem CID 58653174) has the molecular formula C16H24N2O5Si and a molecular weight of 352.46 g/mol. Its IUPAC name is 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-1,4-benzoxazin-3-one
PubChem CID58653174
Molecular FormulaC16H24N2O5Si
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-1,4-benzoxazin-3-one
SMILESCC(C)(C)[Si](C)(C)OCCN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H24N2O5Si/c1-16(2,3)24(4,5)23-9-8-17-13-10-12(18(20)21)6-7-14(13)22-11-15(17)19/h6-7,10H,8-9,11H2,1-5H3
InChIKeyONCGTGBUUXBKOZ-UHFFFAOYSA-N
XLogP3.34
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methoxy-1,4-benzoxazin-3-one
CID 66774191
4-(4-methoxybutyl)-6-nitro-1,4-benzoxazin-3-one
CID 58005522
methyl 3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 43479529
N,N-dimethyl-3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 11323826
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetonitrile
CID 14402878
1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-nitro-3,4-dihydroquinolin-2-one
CID 68706195
4-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-6-methyl-1,4-benzoxazin-3-one
CID 68909987
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
4-methyl-4-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]pentanoic acid
CID 119204192
(5S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 124735581
4-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)but-2-enoic acid
CID 76940849

Frequently Asked Questions

What is the IUPAC name of 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-1,4-benzoxazin-3-one (CID 58653174) is 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-1,4-benzoxazin-3-one is CC(C)(C)[Si](C)(C)OCCN1C(=O)COc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-1,4-benzoxazin-3-one?
The InChIKey is ONCGTGBUUXBKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5Si/c1-16(2,3)24(4,5)23-9-8-17-13-10-12(18(20)21)6-7-14(13)22-11-15(17)19/h6-7,10H,8-9,11H2,1-5H3.
What are the key properties of 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-1,4-benzoxazin-3-one?
4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-1,4-benzoxazin-3-one has a molecular weight of 352.46 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-1,4-benzoxazin-3-one is sourced from PubChem (CID 58653174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).