N-[2-(2-bromo-3-iodophenyl)ethyl]-N-ethylcarbamate

C11H12BrINO2- — CID 154825495

IUPACN-[2-(2-bromo-3-iodophenyl)ethyl]-N-ethylcarbamate
SMILESCCN(CCc1cccc(I)c1Br)C(=O)[O-]
InChIInChI=1S/C11H13BrINO2/c1-2-14(11(15)16)7-6-8-4-3-5-9(13)10(8)12/h3-5H,2,6-7H2,1H3,(H,15,16)/p-1
InChIKeyXWNGPTANGZFLCI-UHFFFAOYSA-M
MW397.03 g/mol
LogP2.26
Rot. Bonds4

About N-[2-(2-bromo-3-iodophenyl)ethyl]-N-ethylcarbamate

N-[2-(2-bromo-3-iodophenyl)ethyl]-N-ethylcarbamate (PubChem CID 154825495) has the molecular formula C11H12BrINO2- and a molecular weight of 397.03 g/mol. Its IUPAC name is N-[2-(2-bromo-3-iodophenyl)ethyl]-N-ethylcarbamate.

Molecular Properties

Compound NameN-[2-(2-bromo-3-iodophenyl)ethyl]-N-ethylcarbamate
PubChem CID154825495
Molecular FormulaC11H12BrINO2-
Molecular Weight397.03 g/mol
Exact Mass395.91
IUPAC NameN-[2-(2-bromo-3-iodophenyl)ethyl]-N-ethylcarbamate
SMILESCCN(CCc1cccc(I)c1Br)C(=O)[O-]
InChIInChI=1S/C11H13BrINO2/c1-2-14(11(15)16)7-6-8-4-3-5-9(13)10(8)12/h3-5H,2,6-7H2,1H3,(H,15,16)/p-1
InChIKeyXWNGPTANGZFLCI-UHFFFAOYSA-M
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.03
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromo-3-iodophenyl)ethyl]-N-ethylcarbamate?
The IUPAC name of N-[2-(2-bromo-3-iodophenyl)ethyl]-N-ethylcarbamate (CID 154825495) is N-[2-(2-bromo-3-iodophenyl)ethyl]-N-ethylcarbamate.
What is the SMILES notation for N-[2-(2-bromo-3-iodophenyl)ethyl]-N-ethylcarbamate?
The canonical SMILES for N-[2-(2-bromo-3-iodophenyl)ethyl]-N-ethylcarbamate is CCN(CCc1cccc(I)c1Br)C(=O)[O-].
What is the InChIKey of N-[2-(2-bromo-3-iodophenyl)ethyl]-N-ethylcarbamate?
The InChIKey is XWNGPTANGZFLCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13BrINO2/c1-2-14(11(15)16)7-6-8-4-3-5-9(13)10(8)12/h3-5H,2,6-7H2,1H3,(H,15,16)/p-1.
What are the key properties of N-[2-(2-bromo-3-iodophenyl)ethyl]-N-ethylcarbamate?
N-[2-(2-bromo-3-iodophenyl)ethyl]-N-ethylcarbamate has a molecular weight of 397.03 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromo-3-iodophenyl)ethyl]-N-ethylcarbamate is sourced from PubChem (CID 154825495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).