ethyl N-[2-(bromomethyl)phenyl]-N-methoxycarbamate

C11H14BrNO3 — CID 141060138

IUPACethyl N-[2-(bromomethyl)phenyl]-N-methoxycarbamate
SMILESCCOC(=O)N(OC)c1ccccc1CBr
InChIInChI=1S/C11H14BrNO3/c1-3-16-11(14)13(15-2)10-7-5-4-6-9(10)8-12/h4-7H,3,8H2,1-2H3
InChIKeySVWBOHXVAMOBKR-UHFFFAOYSA-N
MW288.14 g/mol
LogP3.11
Rot. Bonds4

About ethyl N-[2-(bromomethyl)phenyl]-N-methoxycarbamate

ethyl N-[2-(bromomethyl)phenyl]-N-methoxycarbamate (PubChem CID 141060138) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is ethyl N-[2-(bromomethyl)phenyl]-N-methoxycarbamate.

Molecular Properties

Compound Nameethyl N-[2-(bromomethyl)phenyl]-N-methoxycarbamate
PubChem CID141060138
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Nameethyl N-[2-(bromomethyl)phenyl]-N-methoxycarbamate
SMILESCCOC(=O)N(OC)c1ccccc1CBr
InChIInChI=1S/C11H14BrNO3/c1-3-16-11(14)13(15-2)10-7-5-4-6-9(10)8-12/h4-7H,3,8H2,1-2H3
InChIKeySVWBOHXVAMOBKR-UHFFFAOYSA-N
XLogP3.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 ethyl N-[2-(bromomethyl)phenyl]-N-methoxycarbamate?
The IUPAC name of ethyl N-[2-(bromomethyl)phenyl]-N-methoxycarbamate (CID 141060138) is ethyl N-[2-(bromomethyl)phenyl]-N-methoxycarbamate.
What is the SMILES notation for ethyl N-[2-(bromomethyl)phenyl]-N-methoxycarbamate?
The canonical SMILES for ethyl N-[2-(bromomethyl)phenyl]-N-methoxycarbamate is CCOC(=O)N(OC)c1ccccc1CBr.
What is the InChIKey of ethyl N-[2-(bromomethyl)phenyl]-N-methoxycarbamate?
The InChIKey is SVWBOHXVAMOBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-3-16-11(14)13(15-2)10-7-5-4-6-9(10)8-12/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl N-[2-(bromomethyl)phenyl]-N-methoxycarbamate?
ethyl N-[2-(bromomethyl)phenyl]-N-methoxycarbamate has a molecular weight of 288.14 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(bromomethyl)phenyl]-N-methoxycarbamate is sourced from PubChem (CID 141060138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).