N-(3,3-dimethylbutyl)-N-methylcarbamoyl bromide

C8H16BrNO — CID 115194029

IUPACN-(3,3-dimethylbutyl)-N-methylcarbamoyl bromide
SMILESCN(CCC(C)(C)C)C(=O)Br
InChIInChI=1S/C8H16BrNO/c1-8(2,3)5-6-10(4)7(9)11/h5-6H2,1-4H3
InChIKeyQQEDEOJPUJBSSG-UHFFFAOYSA-N
MW222.13 g/mol
LogP2.87
Rot. Bonds2

About N-(3,3-dimethylbutyl)-N-methylcarbamoyl bromide

N-(3,3-dimethylbutyl)-N-methylcarbamoyl bromide (PubChem CID 115194029) has the molecular formula C8H16BrNO and a molecular weight of 222.13 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-N-methylcarbamoyl bromide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-N-methylcarbamoyl bromide
PubChem CID115194029
Molecular FormulaC8H16BrNO
Molecular Weight222.13 g/mol
Exact Mass221.04
IUPAC NameN-(3,3-dimethylbutyl)-N-methylcarbamoyl bromide
SMILESCN(CCC(C)(C)C)C(=O)Br
InChIInChI=1S/C8H16BrNO/c1-8(2,3)5-6-10(4)7(9)11/h5-6H2,1-4H3
InChIKeyQQEDEOJPUJBSSG-UHFFFAOYSA-N
XLogP2.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.13
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-N-methylcarbamoyl bromide?
The IUPAC name of N-(3,3-dimethylbutyl)-N-methylcarbamoyl bromide (CID 115194029) is N-(3,3-dimethylbutyl)-N-methylcarbamoyl bromide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-N-methylcarbamoyl bromide?
The canonical SMILES for N-(3,3-dimethylbutyl)-N-methylcarbamoyl bromide is CN(CCC(C)(C)C)C(=O)Br.
What is the InChIKey of N-(3,3-dimethylbutyl)-N-methylcarbamoyl bromide?
The InChIKey is QQEDEOJPUJBSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNO/c1-8(2,3)5-6-10(4)7(9)11/h5-6H2,1-4H3.
What are the key properties of N-(3,3-dimethylbutyl)-N-methylcarbamoyl bromide?
N-(3,3-dimethylbutyl)-N-methylcarbamoyl bromide has a molecular weight of 222.13 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-N-methylcarbamoyl bromide is sourced from PubChem (CID 115194029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).