N,N-dibutylcarbamoyl bromide

C9H18BrNO — CID 18947661

IUPACN,N-dibutylcarbamoyl bromide
SMILESCCCCN(CCCC)C(=O)Br
InChIInChI=1S/C9H18BrNO/c1-3-5-7-11(9(10)12)8-6-4-2/h3-8H2,1-2H3
InChIKeyQWULLYSVWIHTKS-UHFFFAOYSA-N
MW236.15 g/mol
LogP3.40
Rot. Bonds6

About N,N-dibutylcarbamoyl bromide

N,N-dibutylcarbamoyl bromide (PubChem CID 18947661) has the molecular formula C9H18BrNO and a molecular weight of 236.15 g/mol. Its IUPAC name is N,N-dibutylcarbamoyl bromide.

Molecular Properties

Compound NameN,N-dibutylcarbamoyl bromide
PubChem CID18947661
Molecular FormulaC9H18BrNO
Molecular Weight236.15 g/mol
Exact Mass235.06
IUPAC NameN,N-dibutylcarbamoyl bromide
SMILESCCCCN(CCCC)C(=O)Br
InChIInChI=1S/C9H18BrNO/c1-3-5-7-11(9(10)12)8-6-4-2/h3-8H2,1-2H3
InChIKeyQWULLYSVWIHTKS-UHFFFAOYSA-N
XLogP3.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 53.40
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,N-dibutylcarbamoyl bromide?
The IUPAC name of N,N-dibutylcarbamoyl bromide (CID 18947661) is N,N-dibutylcarbamoyl bromide.
What is the SMILES notation for N,N-dibutylcarbamoyl bromide?
The canonical SMILES for N,N-dibutylcarbamoyl bromide is CCCCN(CCCC)C(=O)Br.
What is the InChIKey of N,N-dibutylcarbamoyl bromide?
The InChIKey is QWULLYSVWIHTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO/c1-3-5-7-11(9(10)12)8-6-4-2/h3-8H2,1-2H3.
What are the key properties of N,N-dibutylcarbamoyl bromide?
N,N-dibutylcarbamoyl bromide has a molecular weight of 236.15 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutylcarbamoyl bromide is sourced from PubChem (CID 18947661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).