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

C16H24N2O6Si — CID 131735470

IUPAC2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-6-nitro-4H-1,4-benzoxazin-3-one
SMILESCC(C)(C)[Si](C)(C)OCC1(CO)Oc2ccc([N+](=O)[O-])cc2NC1=O
InChIInChI=1S/C16H24N2O6Si/c1-15(2,3)25(4,5)23-10-16(9-19)14(20)17-12-8-11(18(21)22)6-7-13(12)24-16/h6-8,19H,9-10H2,1-5H3,(H,17,20)
InChIKeyOJCIKTZSSGUCLR-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.68
Rot. Bonds5

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

2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-6-nitro-4H-1,4-benzoxazin-3-one (PubChem CID 131735470) has the molecular formula C16H24N2O6Si and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-6-nitro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-6-nitro-4H-1,4-benzoxazin-3-one
PubChem CID131735470
Molecular FormulaC16H24N2O6Si
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-6-nitro-4H-1,4-benzoxazin-3-one
SMILESCC(C)(C)[Si](C)(C)OCC1(CO)Oc2ccc([N+](=O)[O-])cc2NC1=O
InChIInChI=1S/C16H24N2O6Si/c1-15(2,3)25(4,5)23-10-16(9-19)14(20)17-12-8-11(18(21)22)6-7-13(12)24-16/h6-8,19H,9-10H2,1-5H3,(H,17,20)
InChIKeyOJCIKTZSSGUCLR-UHFFFAOYSA-N
XLogP2.68
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.68
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-6-nitro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-6-nitro-4H-1,4-benzoxazin-3-one (CID 131735470) is 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-6-nitro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-6-nitro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-6-nitro-4H-1,4-benzoxazin-3-one is CC(C)(C)[Si](C)(C)OCC1(CO)Oc2ccc([N+](=O)[O-])cc2NC1=O.
What is the InChIKey of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-6-nitro-4H-1,4-benzoxazin-3-one?
The InChIKey is OJCIKTZSSGUCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O6Si/c1-15(2,3)25(4,5)23-10-16(9-19)14(20)17-12-8-11(18(21)22)6-7-13(12)24-16/h6-8,19H,9-10H2,1-5H3,(H,17,20).
What are the key properties of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-6-nitro-4H-1,4-benzoxazin-3-one?
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-6-nitro-4H-1,4-benzoxazin-3-one has a molecular weight of 368.46 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-6-nitro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 131735470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).