[(2-bromo-3-hydroxy-2-nitropropoxy)-dimethoxysilyl] trimethyl silicate;2-bromo-2-nitropropane-1,3-diol;methanol;trimethyl trimethoxysilyl silicate

C18H48Br2N2O22Si4 — CID 158532733

About [(2-bromo-3-hydroxy-2-nitropropoxy)-dimethoxysilyl] trimethyl silicate;2-bromo-2-nitropropane-1,3-diol;methanol;trimethyl trimethoxysilyl silicate

[(2-bromo-3-hydroxy-2-nitropropoxy)-dimethoxysilyl] trimethyl silicate;2-bromo-2-nitropropane-1,3-diol;methanol;trimethyl trimethoxysilyl silicate (PubChem CID 158532733) has the molecular formula C18H48Br2N2O22Si4 and a molecular weight of 916.73 g/mol. Its IUPAC name is [(2-bromo-3-hydroxy-2-nitropropoxy)-dimethoxysilyl] trimethyl silicate;2-bromo-2-nitropropane-1,3-diol;methanol;trimethyl trimethoxysilyl silicate.

Molecular Properties

• Compound Name: [(2-bromo-3-hydroxy-2-nitropropoxy)-dimethoxysilyl] trimethyl silicate;2-bromo-2-nitropropane-1,3-diol;methanol;trimethyl trimethoxysilyl silicate
• PubChem CID: 158532733
• Molecular Formula: C18H48Br2N2O22Si4
• Molecular Weight: 916.73 g/mol
• Exact Mass: 914.01
• IUPAC Name: [(2-bromo-3-hydroxy-2-nitropropoxy)-dimethoxysilyl] trimethyl silicate;2-bromo-2-nitropropane-1,3-diol;methanol;trimethyl trimethoxysilyl silicate
• SMILES: CO.CO[Si](OC)(OC)O[Si](OC)(OC)OC.CO[Si](OC)(OC)O[Si](OC)(OC)OCC(Br)(CO)[N+](=O)[O-].O=[N+]([O-])C(Br)(CO)CO
• InChI: InChI=1S/C8H20BrNO10Si2.C6H18O7Si2.C3H6BrNO4.CH4O/c1-14-21(15-2,16-3)20-22(17-4,18-5)19-7-8(9,6-11)10(12)13;1-7-14(8-2,9-3)13-15(10-4,11-5)12-6;4-3(1-6,2-7)5(8)9;1-2/h11H,6-7H2,1-5H3;1-6H3;6-7H,1-2H2;2H,1H3
• InChIKey: HNOMBPQKEIJLKG-UHFFFAOYSA-N
• XLogP: -1.82
• TPSA: 296.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.73
LogP ≤ 5	-1.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2-bromo-3-hydroxy-2-nitropropoxy)-dimethoxysilyl] trimethyl silicate;2-bromo-2-nitropropane-1,3-diol;methanol;trimethyl trimethoxysilyl silicate?

The IUPAC name of [(2-bromo-3-hydroxy-2-nitropropoxy)-dimethoxysilyl] trimethyl silicate;2-bromo-2-nitropropane-1,3-diol;methanol;trimethyl trimethoxysilyl silicate (CID 158532733) is [(2-bromo-3-hydroxy-2-nitropropoxy)-dimethoxysilyl] trimethyl silicate;2-bromo-2-nitropropane-1,3-diol;methanol;trimethyl trimethoxysilyl silicate.

What is the SMILES notation for [(2-bromo-3-hydroxy-2-nitropropoxy)-dimethoxysilyl] trimethyl silicate;2-bromo-2-nitropropane-1,3-diol;methanol;trimethyl trimethoxysilyl silicate?

The canonical SMILES for [(2-bromo-3-hydroxy-2-nitropropoxy)-dimethoxysilyl] trimethyl silicate;2-bromo-2-nitropropane-1,3-diol;methanol;trimethyl trimethoxysilyl silicate is CO.CO[Si](OC)(OC)O[Si](OC)(OC)OC.CO[Si](OC)(OC)O[Si](OC)(OC)OCC(Br)(CO)[N+](=O)[O-].O=[N+]([O-])C(Br)(CO)CO.

What is the InChIKey of [(2-bromo-3-hydroxy-2-nitropropoxy)-dimethoxysilyl] trimethyl silicate;2-bromo-2-nitropropane-1,3-diol;methanol;trimethyl trimethoxysilyl silicate?

The InChIKey is HNOMBPQKEIJLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20BrNO10Si2.C6H18O7Si2.C3H6BrNO4.CH4O/c1-14-21(15-2,16-3)20-22(17-4,18-5)19-7-8(9,6-11)10(12)13;1-7-14(8-2,9-3)13-15(10-4,11-5)12-6;4-3(1-6,2-7)5(8)9;1-2/h11H,6-7H2,1-5H3;1-6H3;6-7H,1-2H2;2H,1H3.

What are the key properties of [(2-bromo-3-hydroxy-2-nitropropoxy)-dimethoxysilyl] trimethyl silicate;2-bromo-2-nitropropane-1,3-diol;methanol;trimethyl trimethoxysilyl silicate?

[(2-bromo-3-hydroxy-2-nitropropoxy)-dimethoxysilyl] trimethyl silicate;2-bromo-2-nitropropane-1,3-diol;methanol;trimethyl trimethoxysilyl silicate has a molecular weight of 916.73 g/mol, XLogP of -1.82, 23 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2-bromo-3-hydroxy-2-nitropropoxy)-dimethoxysilyl] trimethyl silicate;2-bromo-2-nitropropane-1,3-diol;methanol;trimethyl trimethoxysilyl silicate is sourced from PubChem (CID 158532733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).