2-bromo-N-butoxybutanamide

C8H16BrNO2 — CID 89114409

IUPAC2-bromo-N-butoxybutanamide
SMILESCCCCONC(=O)C(Br)CC
InChIInChI=1S/C8H16BrNO2/c1-3-5-6-12-10-8(11)7(9)4-2/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyZZYPIKLVWMOSID-UHFFFAOYSA-N
MW238.12 g/mol
LogP2.01
Rot. Bonds6

About 2-bromo-N-butoxybutanamide

2-bromo-N-butoxybutanamide (PubChem CID 89114409) has the molecular formula C8H16BrNO2 and a molecular weight of 238.12 g/mol. Its IUPAC name is 2-bromo-N-butoxybutanamide.

Molecular Properties

Compound Name2-bromo-N-butoxybutanamide
PubChem CID89114409
Molecular FormulaC8H16BrNO2
Molecular Weight238.12 g/mol
Exact Mass237.04
IUPAC Name2-bromo-N-butoxybutanamide
SMILESCCCCONC(=O)C(Br)CC
InChIInChI=1S/C8H16BrNO2/c1-3-5-6-12-10-8(11)7(9)4-2/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyZZYPIKLVWMOSID-UHFFFAOYSA-N
XLogP2.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.12
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-butoxybutanamide?
The IUPAC name of 2-bromo-N-butoxybutanamide (CID 89114409) is 2-bromo-N-butoxybutanamide.
What is the SMILES notation for 2-bromo-N-butoxybutanamide?
The canonical SMILES for 2-bromo-N-butoxybutanamide is CCCCONC(=O)C(Br)CC.
What is the InChIKey of 2-bromo-N-butoxybutanamide?
The InChIKey is ZZYPIKLVWMOSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNO2/c1-3-5-6-12-10-8(11)7(9)4-2/h7H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 2-bromo-N-butoxybutanamide?
2-bromo-N-butoxybutanamide has a molecular weight of 238.12 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-butoxybutanamide is sourced from PubChem (CID 89114409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).