ethyl N-(2-bromopropyl)-N-methylcarbamate

C7H14BrNO2 — CID 87084961

IUPACethyl N-(2-bromopropyl)-N-methylcarbamate
SMILESCCOC(=O)N(C)CC(C)Br
InChIInChI=1S/C7H14BrNO2/c1-4-11-7(10)9(3)5-6(2)8/h6H,4-5H2,1-3H3
InChIKeyVKKFRZOCPYXZHO-UHFFFAOYSA-N
MW224.10 g/mol
LogP1.86
Rot. Bonds3

About ethyl N-(2-bromopropyl)-N-methylcarbamate

ethyl N-(2-bromopropyl)-N-methylcarbamate (PubChem CID 87084961) has the molecular formula C7H14BrNO2 and a molecular weight of 224.10 g/mol. Its IUPAC name is ethyl N-(2-bromopropyl)-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-(2-bromopropyl)-N-methylcarbamate
PubChem CID87084961
Molecular FormulaC7H14BrNO2
Molecular Weight224.10 g/mol
Exact Mass223.02
IUPAC Nameethyl N-(2-bromopropyl)-N-methylcarbamate
SMILESCCOC(=O)N(C)CC(C)Br
InChIInChI=1S/C7H14BrNO2/c1-4-11-7(10)9(3)5-6(2)8/h6H,4-5H2,1-3H3
InChIKeyVKKFRZOCPYXZHO-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 ethyl N-(2-bromopropyl)-N-methylcarbamate?
The IUPAC name of ethyl N-(2-bromopropyl)-N-methylcarbamate (CID 87084961) is ethyl N-(2-bromopropyl)-N-methylcarbamate.
What is the SMILES notation for ethyl N-(2-bromopropyl)-N-methylcarbamate?
The canonical SMILES for ethyl N-(2-bromopropyl)-N-methylcarbamate is CCOC(=O)N(C)CC(C)Br.
What is the InChIKey of ethyl N-(2-bromopropyl)-N-methylcarbamate?
The InChIKey is VKKFRZOCPYXZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrNO2/c1-4-11-7(10)9(3)5-6(2)8/h6H,4-5H2,1-3H3.
What are the key properties of ethyl N-(2-bromopropyl)-N-methylcarbamate?
ethyl N-(2-bromopropyl)-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 ethyl N-(2-bromopropyl)-N-methylcarbamate is sourced from PubChem (CID 87084961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).