N-butan-2-yl-N-propylcarbamoyl bromide

C8H16BrNO — CID 140982151

IUPACN-butan-2-yl-N-propylcarbamoyl bromide
SMILESCCCN(C(=O)Br)C(C)CC
InChIInChI=1S/C8H16BrNO/c1-4-6-10(8(9)11)7(3)5-2/h7H,4-6H2,1-3H3
InChIKeyFHHKDLSVFBQATB-UHFFFAOYSA-N
MW222.13 g/mol
LogP3.01
Rot. Bonds4

About N-butan-2-yl-N-propylcarbamoyl bromide

N-butan-2-yl-N-propylcarbamoyl bromide (PubChem CID 140982151) has the molecular formula C8H16BrNO and a molecular weight of 222.13 g/mol. Its IUPAC name is N-butan-2-yl-N-propylcarbamoyl bromide.

Molecular Properties

Compound NameN-butan-2-yl-N-propylcarbamoyl bromide
PubChem CID140982151
Molecular FormulaC8H16BrNO
Molecular Weight222.13 g/mol
Exact Mass221.04
IUPAC NameN-butan-2-yl-N-propylcarbamoyl bromide
SMILESCCCN(C(=O)Br)C(C)CC
InChIInChI=1S/C8H16BrNO/c1-4-6-10(8(9)11)7(3)5-2/h7H,4-6H2,1-3H3
InChIKeyFHHKDLSVFBQATB-UHFFFAOYSA-N
XLogP3.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.13
LogP ≤ 53.01
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-butan-2-yl-N-propylcarbamoyl bromide?
The IUPAC name of N-butan-2-yl-N-propylcarbamoyl bromide (CID 140982151) is N-butan-2-yl-N-propylcarbamoyl bromide.
What is the SMILES notation for N-butan-2-yl-N-propylcarbamoyl bromide?
The canonical SMILES for N-butan-2-yl-N-propylcarbamoyl bromide is CCCN(C(=O)Br)C(C)CC.
What is the InChIKey of N-butan-2-yl-N-propylcarbamoyl bromide?
The InChIKey is FHHKDLSVFBQATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNO/c1-4-6-10(8(9)11)7(3)5-2/h7H,4-6H2,1-3H3.
What are the key properties of N-butan-2-yl-N-propylcarbamoyl bromide?
N-butan-2-yl-N-propylcarbamoyl bromide has a molecular weight of 222.13 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-propylcarbamoyl bromide is sourced from PubChem (CID 140982151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).