2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-nitro-4H-1,4-benzoxazin-3-one

C25H26N2O5Si — CID 170748803

IUPAC2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-nitro-4H-1,4-benzoxazin-3-one
SMILESCC(C)(C)[Si](OCC1Oc2cc([N+](=O)[O-])ccc2NC1=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26N2O5Si/c1-25(2,3)33(19-10-6-4-7-11-19,20-12-8-5-9-13-20)31-17-23-24(28)26-21-15-14-18(27(29)30)16-22(21)32-23/h4-16,23H,17H2,1-3H3,(H,26,28)
InChIKeyRROJJWBVSMNIEZ-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.87
Rot. Bonds6

About 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-nitro-4H-1,4-benzoxazin-3-one

2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-nitro-4H-1,4-benzoxazin-3-one (PubChem CID 170748803) has the molecular formula C25H26N2O5Si and a molecular weight of 462.58 g/mol. Its IUPAC name is 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-nitro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-nitro-4H-1,4-benzoxazin-3-one
PubChem CID170748803
Molecular FormulaC25H26N2O5Si
Molecular Weight462.58 g/mol
Exact Mass462.16
IUPAC Name2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-nitro-4H-1,4-benzoxazin-3-one
SMILESCC(C)(C)[Si](OCC1Oc2cc([N+](=O)[O-])ccc2NC1=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26N2O5Si/c1-25(2,3)33(19-10-6-4-7-11-19,20-12-8-5-9-13-20)31-17-23-24(28)26-21-15-14-18(27(29)30)16-22(21)32-23/h4-16,23H,17H2,1-3H3,(H,26,28)
InChIKeyRROJJWBVSMNIEZ-UHFFFAOYSA-N
XLogP3.87
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.87
H-Bond Donors ≤ 51
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

CID 70102370
CID 70102370
(2R,3R,4R,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-nitroanilino)oxane-3,4,5-triol
CID 168866630
2-ethyl-7-nitro-4H-1,4-benzoxazine-3-thione
CID 22623059
tert-butyl-(2-nitroethoxy)-diphenylsilane
CID 14974754
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one
CID 2766166
(2R)-6-nitro-2-phenyl-4H-1,4-benzoxazin-3-one
CID 52515478
(2R)-2-[2-[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one
CID 7084934
(3S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-one
CID 71234875
N-[[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-nitrophenyl]methyl]prop-2-yn-1-imine
CID 155726358
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-6-nitro-4H-1,4-benzoxazin-3-one
CID 131735470
(4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-1,3-dioxolan-2-one
CID 134880347
(4R,4aR,8aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-6-one
CID 10971944

Frequently Asked Questions

What is the IUPAC name of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-nitro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-nitro-4H-1,4-benzoxazin-3-one (CID 170748803) is 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-nitro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-nitro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-nitro-4H-1,4-benzoxazin-3-one is CC(C)(C)[Si](OCC1Oc2cc([N+](=O)[O-])ccc2NC1=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-nitro-4H-1,4-benzoxazin-3-one?
The InChIKey is RROJJWBVSMNIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5Si/c1-25(2,3)33(19-10-6-4-7-11-19,20-12-8-5-9-13-20)31-17-23-24(28)26-21-15-14-18(27(29)30)16-22(21)32-23/h4-16,23H,17H2,1-3H3,(H,26,28).
What are the key properties of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-nitro-4H-1,4-benzoxazin-3-one?
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-nitro-4H-1,4-benzoxazin-3-one has a molecular weight of 462.58 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-nitro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 170748803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).