1-bromopropan-2-yl N-ethyl-N-methylcarbamate

C7H14BrNO2 — CID 103970793

IUPAC1-bromopropan-2-yl N-ethyl-N-methylcarbamate
SMILESCCN(C)C(=O)OC(C)CBr
InChIInChI=1S/C7H14BrNO2/c1-4-9(3)7(10)11-6(2)5-8/h6H,4-5H2,1-3H3
InChIKeyNYUCTGBIICSDOO-UHFFFAOYSA-N
MW224.10 g/mol
LogP1.86
Rot. Bonds3

About 1-bromopropan-2-yl N-ethyl-N-methylcarbamate

1-bromopropan-2-yl N-ethyl-N-methylcarbamate (PubChem CID 103970793) has the molecular formula C7H14BrNO2 and a molecular weight of 224.10 g/mol. Its IUPAC name is 1-bromopropan-2-yl N-ethyl-N-methylcarbamate.

Molecular Properties

Compound Name1-bromopropan-2-yl N-ethyl-N-methylcarbamate
PubChem CID103970793
Molecular FormulaC7H14BrNO2
Molecular Weight224.10 g/mol
Exact Mass223.02
IUPAC Name1-bromopropan-2-yl N-ethyl-N-methylcarbamate
SMILESCCN(C)C(=O)OC(C)CBr
InChIInChI=1S/C7H14BrNO2/c1-4-9(3)7(10)11-6(2)5-8/h6H,4-5H2,1-3H3
InChIKeyNYUCTGBIICSDOO-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 1-bromopropan-2-yl N-ethyl-N-methylcarbamate?
The IUPAC name of 1-bromopropan-2-yl N-ethyl-N-methylcarbamate (CID 103970793) is 1-bromopropan-2-yl N-ethyl-N-methylcarbamate.
What is the SMILES notation for 1-bromopropan-2-yl N-ethyl-N-methylcarbamate?
The canonical SMILES for 1-bromopropan-2-yl N-ethyl-N-methylcarbamate is CCN(C)C(=O)OC(C)CBr.
What is the InChIKey of 1-bromopropan-2-yl N-ethyl-N-methylcarbamate?
The InChIKey is NYUCTGBIICSDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrNO2/c1-4-9(3)7(10)11-6(2)5-8/h6H,4-5H2,1-3H3.
What are the key properties of 1-bromopropan-2-yl N-ethyl-N-methylcarbamate?
1-bromopropan-2-yl N-ethyl-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 1-bromopropan-2-yl N-ethyl-N-methylcarbamate is sourced from PubChem (CID 103970793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).