4-[bromomethyl(dimethyl)azaniumyl]butanoate

C7H14BrNO2 — CID 90655233

IUPAC4-[bromomethyl(dimethyl)azaniumyl]butanoate
SMILESC[N+](C)(CBr)CCCC(=O)[O-]
InChIInChI=1S/C7H14BrNO2/c1-9(2,6-8)5-3-4-7(10)11/h3-6H2,1-2H3
InChIKeyBDBNSQLKEOUWBV-UHFFFAOYSA-N
MW224.10 g/mol
LogP-0.05
Rot. Bonds5

About 4-[bromomethyl(dimethyl)azaniumyl]butanoate

4-[bromomethyl(dimethyl)azaniumyl]butanoate (PubChem CID 90655233) has the molecular formula C7H14BrNO2 and a molecular weight of 224.10 g/mol. Its IUPAC name is 4-[bromomethyl(dimethyl)azaniumyl]butanoate.

Molecular Properties

Compound Name4-[bromomethyl(dimethyl)azaniumyl]butanoate
PubChem CID90655233
Molecular FormulaC7H14BrNO2
Molecular Weight224.10 g/mol
Exact Mass223.02
IUPAC Name4-[bromomethyl(dimethyl)azaniumyl]butanoate
SMILESC[N+](C)(CBr)CCCC(=O)[O-]
InChIInChI=1S/C7H14BrNO2/c1-9(2,6-8)5-3-4-7(10)11/h3-6H2,1-2H3
InChIKeyBDBNSQLKEOUWBV-UHFFFAOYSA-N
XLogP-0.05
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.10
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[bromomethyl(dimethyl)azaniumyl]butanoate?
The IUPAC name of 4-[bromomethyl(dimethyl)azaniumyl]butanoate (CID 90655233) is 4-[bromomethyl(dimethyl)azaniumyl]butanoate.
What is the SMILES notation for 4-[bromomethyl(dimethyl)azaniumyl]butanoate?
The canonical SMILES for 4-[bromomethyl(dimethyl)azaniumyl]butanoate is C[N+](C)(CBr)CCCC(=O)[O-].
What is the InChIKey of 4-[bromomethyl(dimethyl)azaniumyl]butanoate?
The InChIKey is BDBNSQLKEOUWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrNO2/c1-9(2,6-8)5-3-4-7(10)11/h3-6H2,1-2H3.
What are the key properties of 4-[bromomethyl(dimethyl)azaniumyl]butanoate?
4-[bromomethyl(dimethyl)azaniumyl]butanoate has a molecular weight of 224.10 g/mol, XLogP of -0.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromomethyl(dimethyl)azaniumyl]butanoate is sourced from PubChem (CID 90655233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).