propanoyl 2-bromopropanoate

C6H9BrO3 — CID 87180539

IUPACpropanoyl 2-bromopropanoate
SMILESCCC(=O)OC(=O)C(C)Br
InChIInChI=1S/C6H9BrO3/c1-3-5(8)10-6(9)4(2)7/h4H,3H2,1-2H3
InChIKeyVJBRXBOPYGHPFQ-UHFFFAOYSA-N
MW209.04 g/mol
LogP1.25
Rot. Bonds2

About propanoyl 2-bromopropanoate

propanoyl 2-bromopropanoate (PubChem CID 87180539) has the molecular formula C6H9BrO3 and a molecular weight of 209.04 g/mol. Its IUPAC name is propanoyl 2-bromopropanoate.

Molecular Properties

Compound Namepropanoyl 2-bromopropanoate
PubChem CID87180539
Molecular FormulaC6H9BrO3
Molecular Weight209.04 g/mol
Exact Mass207.97
IUPAC Namepropanoyl 2-bromopropanoate
SMILESCCC(=O)OC(=O)C(C)Br
InChIInChI=1S/C6H9BrO3/c1-3-5(8)10-6(9)4(2)7/h4H,3H2,1-2H3
InChIKeyVJBRXBOPYGHPFQ-UHFFFAOYSA-N
XLogP1.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.04
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

propanoyl 2,3-dibromopropanoate
CID 88675579
ethyl (2R)-2-bromopropanoate
CID 7003709
2-bromopropanoyl (2S)-2-aminopropanoate
CID 87794605
propanoyl (113C)propanoate
CID 91179573
2-bromopropanoyloxymethyl 2-bromopropanoate
CID 146451354
2-bromopropanoyl octadec-9-enoate
CID 173459100
propanoyl 2-methylhexanoate
CID 123237925
3-(2-bromopropanoyloxy)propyl 2-bromopropanoate
CID 87557044
cyclopentane;iron;propanoyl 2-cyclopenta-2,4-dien-1-ylpropanoate
CID 88519754
phosphanyl 2-bromopropanoate
CID 22086776
3-propanoyloxybutan-2-yl propanoate
CID 14494224
[3-(2-bromopropanoyloxy)-2,2-bis(2-bromopropanoyloxymethyl)propyl] 2-bromopropanoate
CID 20826094

Frequently Asked Questions

What is the IUPAC name of propanoyl 2-bromopropanoate?
The IUPAC name of propanoyl 2-bromopropanoate (CID 87180539) is propanoyl 2-bromopropanoate.
What is the SMILES notation for propanoyl 2-bromopropanoate?
The canonical SMILES for propanoyl 2-bromopropanoate is CCC(=O)OC(=O)C(C)Br.
What is the InChIKey of propanoyl 2-bromopropanoate?
The InChIKey is VJBRXBOPYGHPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrO3/c1-3-5(8)10-6(9)4(2)7/h4H,3H2,1-2H3.
What are the key properties of propanoyl 2-bromopropanoate?
propanoyl 2-bromopropanoate has a molecular weight of 209.04 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propanoyl 2-bromopropanoate is sourced from PubChem (CID 87180539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).