2-trimethylsilylethyl N-[(2-bromo-5-nitrophenyl)methyl]carbamate

C13H19BrN2O4Si — CID 25232597

IUPAC2-trimethylsilylethyl N-[(2-bromo-5-nitrophenyl)methyl]carbamate
SMILESC[Si](C)(C)CCOC(=O)NCc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C13H19BrN2O4Si/c1-21(2,3)7-6-20-13(17)15-9-10-8-11(16(18)19)4-5-12(10)14/h4-5,8H,6-7,9H2,1-3H3,(H,15,17)
InChIKeyQOFDGTXIZZGOTF-UHFFFAOYSA-N
MW375.30 g/mol
LogP3.92
Rot. Bonds6

About 2-trimethylsilylethyl N-[(2-bromo-5-nitrophenyl)methyl]carbamate

2-trimethylsilylethyl N-[(2-bromo-5-nitrophenyl)methyl]carbamate (PubChem CID 25232597) has the molecular formula C13H19BrN2O4Si and a molecular weight of 375.30 g/mol. Its IUPAC name is 2-trimethylsilylethyl N-[(2-bromo-5-nitrophenyl)methyl]carbamate.

Molecular Properties

Compound Name2-trimethylsilylethyl N-[(2-bromo-5-nitrophenyl)methyl]carbamate
PubChem CID25232597
Molecular FormulaC13H19BrN2O4Si
Molecular Weight375.30 g/mol
Exact Mass374.03
IUPAC Name2-trimethylsilylethyl N-[(2-bromo-5-nitrophenyl)methyl]carbamate
SMILESC[Si](C)(C)CCOC(=O)NCc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C13H19BrN2O4Si/c1-21(2,3)7-6-20-13(17)15-9-10-8-11(16(18)19)4-5-12(10)14/h4-5,8H,6-7,9H2,1-3H3,(H,15,17)
InChIKeyQOFDGTXIZZGOTF-UHFFFAOYSA-N
XLogP3.92
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(2-bromo-5-nitrophenyl)-N-methylmethanamine
CID 59315032
2-trimethylsilylethyl N-[(4-bromo-2-hydroxyphenyl)methyl]carbamate
CID 171525659
(2-bromo-5-nitrophenyl)methanamine
CID 59511923
ethyl 2-bromo-3-(2-bromo-5-nitrophenyl)propanoate
CID 83197179
tert-butyl N-[4-[(2-bromo-5-nitrophenyl)methoxy]butyl]carbamate
CID 168824516
2-[[(4-bromo-3,5-dimethoxybenzoyl)amino]methyl]-4-nitrophenolate
CID 9090958
2-trimethylsilylethyl 4-[2-(2-bromo-5-nitrophenoxy)ethyl]piperidine-1-carboxylate
CID 178001694
N-[(2-bromo-5-fluorophenyl)methyl]-2-chloro-5-nitrobenzamide
CID 60527019
N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
CID 20650534
2-(2-bromo-4-nitrophenyl)-N-(4-methoxybutan-2-yl)acetamide
CID 71972552
N-[(2S)-1-aminopropan-2-yl]-2-(2-bromo-4-nitrophenyl)acetamide
CID 120507435
N-(2-aminoethyl)-2-(2-bromo-4-nitrophenyl)acetamide
CID 119383346

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl N-[(2-bromo-5-nitrophenyl)methyl]carbamate?
The IUPAC name of 2-trimethylsilylethyl N-[(2-bromo-5-nitrophenyl)methyl]carbamate (CID 25232597) is 2-trimethylsilylethyl N-[(2-bromo-5-nitrophenyl)methyl]carbamate.
What is the SMILES notation for 2-trimethylsilylethyl N-[(2-bromo-5-nitrophenyl)methyl]carbamate?
The canonical SMILES for 2-trimethylsilylethyl N-[(2-bromo-5-nitrophenyl)methyl]carbamate is C[Si](C)(C)CCOC(=O)NCc1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 2-trimethylsilylethyl N-[(2-bromo-5-nitrophenyl)methyl]carbamate?
The InChIKey is QOFDGTXIZZGOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O4Si/c1-21(2,3)7-6-20-13(17)15-9-10-8-11(16(18)19)4-5-12(10)14/h4-5,8H,6-7,9H2,1-3H3,(H,15,17).
What are the key properties of 2-trimethylsilylethyl N-[(2-bromo-5-nitrophenyl)methyl]carbamate?
2-trimethylsilylethyl N-[(2-bromo-5-nitrophenyl)methyl]carbamate has a molecular weight of 375.30 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl N-[(2-bromo-5-nitrophenyl)methyl]carbamate is sourced from PubChem (CID 25232597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).