propan-2-yl N-(2-bromoethyl)-N-methylcarbamate

C7H14BrNO2 — CID 106441612

IUPACpropan-2-yl N-(2-bromoethyl)-N-methylcarbamate
SMILESCC(C)OC(=O)N(C)CCBr
InChIInChI=1S/C7H14BrNO2/c1-6(2)11-7(10)9(3)5-4-8/h6H,4-5H2,1-3H3
InChIKeyVGMNMWDZHIQBEE-UHFFFAOYSA-N
MW224.10 g/mol
LogP1.86
Rot. Bonds3

About propan-2-yl N-(2-bromoethyl)-N-methylcarbamate

propan-2-yl N-(2-bromoethyl)-N-methylcarbamate (PubChem CID 106441612) has the molecular formula C7H14BrNO2 and a molecular weight of 224.10 g/mol. Its IUPAC name is propan-2-yl N-(2-bromoethyl)-N-methylcarbamate.

Molecular Properties

Compound Namepropan-2-yl N-(2-bromoethyl)-N-methylcarbamate
PubChem CID106441612
Molecular FormulaC7H14BrNO2
Molecular Weight224.10 g/mol
Exact Mass223.02
IUPAC Namepropan-2-yl N-(2-bromoethyl)-N-methylcarbamate
SMILESCC(C)OC(=O)N(C)CCBr
InChIInChI=1S/C7H14BrNO2/c1-6(2)11-7(10)9(3)5-4-8/h6H,4-5H2,1-3H3
InChIKeyVGMNMWDZHIQBEE-UHFFFAOYSA-N
XLogP1.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.10
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-(2-bromoethyl)-N-methylcarbamate?
The IUPAC name of propan-2-yl N-(2-bromoethyl)-N-methylcarbamate (CID 106441612) is propan-2-yl N-(2-bromoethyl)-N-methylcarbamate.
What is the SMILES notation for propan-2-yl N-(2-bromoethyl)-N-methylcarbamate?
The canonical SMILES for propan-2-yl N-(2-bromoethyl)-N-methylcarbamate is CC(C)OC(=O)N(C)CCBr.
What is the InChIKey of propan-2-yl N-(2-bromoethyl)-N-methylcarbamate?
The InChIKey is VGMNMWDZHIQBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrNO2/c1-6(2)11-7(10)9(3)5-4-8/h6H,4-5H2,1-3H3.
What are the key properties of propan-2-yl N-(2-bromoethyl)-N-methylcarbamate?
propan-2-yl N-(2-bromoethyl)-N-methylcarbamate has a molecular weight of 224.10 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-(2-bromoethyl)-N-methylcarbamate is sourced from PubChem (CID 106441612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).