bromomethane;propanoic acid

C4H9BrO2 — CID 159987396

IUPACbromomethane;propanoic acid
SMILESCBr.CCC(=O)O
InChIInChI=1S/C3H6O2.CH3Br/c1-2-3(4)5;1-2/h2H2,1H3,(H,4,5);1H3
InChIKeyOGMXKHKUWROKRA-UHFFFAOYSA-N
MW169.02 g/mol
LogP1.49
Rot. Bonds1

About bromomethane;propanoic acid

bromomethane;propanoic acid (PubChem CID 159987396) has the molecular formula C4H9BrO2 and a molecular weight of 169.02 g/mol. Its IUPAC name is bromomethane;propanoic acid.

Molecular Properties

Compound Namebromomethane;propanoic acid
PubChem CID159987396
Molecular FormulaC4H9BrO2
Molecular Weight169.02 g/mol
Exact Mass167.98
IUPAC Namebromomethane;propanoic acid
SMILESCBr.CCC(=O)O
InChIInChI=1S/C3H6O2.CH3Br/c1-2-3(4)5;1-2/h2H2,1H3,(H,4,5);1H3
InChIKeyOGMXKHKUWROKRA-UHFFFAOYSA-N
XLogP1.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.02
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bromomethane;propanoic acid?
The IUPAC name of bromomethane;propanoic acid (CID 159987396) is bromomethane;propanoic acid.
What is the SMILES notation for bromomethane;propanoic acid?
The canonical SMILES for bromomethane;propanoic acid is CBr.CCC(=O)O.
What is the InChIKey of bromomethane;propanoic acid?
The InChIKey is OGMXKHKUWROKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2.CH3Br/c1-2-3(4)5;1-2/h2H2,1H3,(H,4,5);1H3.
What are the key properties of bromomethane;propanoic acid?
bromomethane;propanoic acid has a molecular weight of 169.02 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethane;propanoic acid is sourced from PubChem (CID 159987396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).