1-(2-nitrophenyl)ethyl N-(11-triethoxysilylundecyl)carbamate

C26H46N2O7Si — CID 139973963

IUPAC1-(2-nitrophenyl)ethyl N-(11-triethoxysilylundecyl)carbamate
SMILESCCO[Si](CCCCCCCCCCCNC(=O)OC(C)c1ccccc1[N+](=O)[O-])(OCC)OCC
InChIInChI=1S/C26H46N2O7Si/c1-5-32-36(33-6-2,34-7-3)22-18-14-12-10-8-9-11-13-17-21-27-26(29)35-23(4)24-19-15-16-20-25(24)28(30)31/h15-16,19-20,23H,5-14,17-18,21-22H2,1-4H3,(H,27,29)
InChIKeyLCCIDNZMWDUDGP-UHFFFAOYSA-N
MW526.75 g/mol
LogP6.94
Rot. Bonds21

About 1-(2-nitrophenyl)ethyl N-(11-triethoxysilylundecyl)carbamate

1-(2-nitrophenyl)ethyl N-(11-triethoxysilylundecyl)carbamate (PubChem CID 139973963) has the molecular formula C26H46N2O7Si and a molecular weight of 526.75 g/mol. Its IUPAC name is 1-(2-nitrophenyl)ethyl N-(11-triethoxysilylundecyl)carbamate.

Molecular Properties

Compound Name1-(2-nitrophenyl)ethyl N-(11-triethoxysilylundecyl)carbamate
PubChem CID139973963
Molecular FormulaC26H46N2O7Si
Molecular Weight526.75 g/mol
Exact Mass526.31
IUPAC Name1-(2-nitrophenyl)ethyl N-(11-triethoxysilylundecyl)carbamate
SMILESCCO[Si](CCCCCCCCCCCNC(=O)OC(C)c1ccccc1[N+](=O)[O-])(OCC)OCC
InChIInChI=1S/C26H46N2O7Si/c1-5-32-36(33-6-2,34-7-3)22-18-14-12-10-8-9-11-13-17-21-27-26(29)35-23(4)24-19-15-16-20-25(24)28(30)31/h15-16,19-20,23H,5-14,17-18,21-22H2,1-4H3,(H,27,29)
InChIKeyLCCIDNZMWDUDGP-UHFFFAOYSA-N
XLogP6.94
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.75
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-(2-nitrophenyl)ethyl N-(11-triethoxysilylundecyl)carbamate?
The IUPAC name of 1-(2-nitrophenyl)ethyl N-(11-triethoxysilylundecyl)carbamate (CID 139973963) is 1-(2-nitrophenyl)ethyl N-(11-triethoxysilylundecyl)carbamate.
What is the SMILES notation for 1-(2-nitrophenyl)ethyl N-(11-triethoxysilylundecyl)carbamate?
The canonical SMILES for 1-(2-nitrophenyl)ethyl N-(11-triethoxysilylundecyl)carbamate is CCO[Si](CCCCCCCCCCCNC(=O)OC(C)c1ccccc1[N+](=O)[O-])(OCC)OCC.
What is the InChIKey of 1-(2-nitrophenyl)ethyl N-(11-triethoxysilylundecyl)carbamate?
The InChIKey is LCCIDNZMWDUDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N2O7Si/c1-5-32-36(33-6-2,34-7-3)22-18-14-12-10-8-9-11-13-17-21-27-26(29)35-23(4)24-19-15-16-20-25(24)28(30)31/h15-16,19-20,23H,5-14,17-18,21-22H2,1-4H3,(H,27,29).
What are the key properties of 1-(2-nitrophenyl)ethyl N-(11-triethoxysilylundecyl)carbamate?
1-(2-nitrophenyl)ethyl N-(11-triethoxysilylundecyl)carbamate has a molecular weight of 526.75 g/mol, XLogP of 6.94, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)ethyl N-(11-triethoxysilylundecyl)carbamate is sourced from PubChem (CID 139973963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).