3-bromobutan-2-yl N,N-dimethylcarbamate

C7H14BrNO2 — CID 14212023

IUPAC3-bromobutan-2-yl N,N-dimethylcarbamate
SMILESCC(Br)C(C)OC(=O)N(C)C
InChIInChI=1S/C7H14BrNO2/c1-5(8)6(2)11-7(10)9(3)4/h5-6H,1-4H3
InChIKeyVUWAKBAOXNMMCB-UHFFFAOYSA-N
MW224.10 g/mol
LogP1.86
Rot. Bonds2

About 3-bromobutan-2-yl N,N-dimethylcarbamate

3-bromobutan-2-yl N,N-dimethylcarbamate (PubChem CID 14212023) has the molecular formula C7H14BrNO2 and a molecular weight of 224.10 g/mol. Its IUPAC name is 3-bromobutan-2-yl N,N-dimethylcarbamate.

Molecular Properties

Compound Name3-bromobutan-2-yl N,N-dimethylcarbamate
PubChem CID14212023
Molecular FormulaC7H14BrNO2
Molecular Weight224.10 g/mol
Exact Mass223.02
IUPAC Name3-bromobutan-2-yl N,N-dimethylcarbamate
SMILESCC(Br)C(C)OC(=O)N(C)C
InChIInChI=1S/C7H14BrNO2/c1-5(8)6(2)11-7(10)9(3)4/h5-6H,1-4H3
InChIKeyVUWAKBAOXNMMCB-UHFFFAOYSA-N
XLogP1.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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 3-bromobutan-2-yl N,N-dimethylcarbamate?
The IUPAC name of 3-bromobutan-2-yl N,N-dimethylcarbamate (CID 14212023) is 3-bromobutan-2-yl N,N-dimethylcarbamate.
What is the SMILES notation for 3-bromobutan-2-yl N,N-dimethylcarbamate?
The canonical SMILES for 3-bromobutan-2-yl N,N-dimethylcarbamate is CC(Br)C(C)OC(=O)N(C)C.
What is the InChIKey of 3-bromobutan-2-yl N,N-dimethylcarbamate?
The InChIKey is VUWAKBAOXNMMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrNO2/c1-5(8)6(2)11-7(10)9(3)4/h5-6H,1-4H3.
What are the key properties of 3-bromobutan-2-yl N,N-dimethylcarbamate?
3-bromobutan-2-yl N,N-dimethylcarbamate has a molecular weight of 224.10 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromobutan-2-yl N,N-dimethylcarbamate is sourced from PubChem (CID 14212023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).