2-bromopropanedioic acid;butane

C7H13BrO4 — CID 87887859

IUPAC2-bromopropanedioic acid;butane
SMILESCCCC.O=C(O)C(Br)C(=O)O
InChIInChI=1S/C4H10.C3H3BrO4/c1-3-4-2;4-1(2(5)6)3(7)8/h3-4H2,1-2H3;1H,(H,5,6)(H,7,8)
InChIKeyZPMUXYXKADZUCL-UHFFFAOYSA-N
MW241.08 g/mol
LogP1.73
Rot. Bonds3

About 2-bromopropanedioic acid;butane

2-bromopropanedioic acid;butane (PubChem CID 87887859) has the molecular formula C7H13BrO4 and a molecular weight of 241.08 g/mol. Its IUPAC name is 2-bromopropanedioic acid;butane.

Molecular Properties

Compound Name2-bromopropanedioic acid;butane
PubChem CID87887859
Molecular FormulaC7H13BrO4
Molecular Weight241.08 g/mol
Exact Mass240.00
IUPAC Name2-bromopropanedioic acid;butane
SMILESCCCC.O=C(O)C(Br)C(=O)O
InChIInChI=1S/C4H10.C3H3BrO4/c1-3-4-2;4-1(2(5)6)3(7)8/h3-4H2,1-2H3;1H,(H,5,6)(H,7,8)
InChIKeyZPMUXYXKADZUCL-UHFFFAOYSA-N
XLogP1.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.08
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-bromo-3-oxobutanedioic acid
CID 22997461
butane;carbonic acid;bis(2-methylpropane);propane
CID 175341234
2-bromobutanoic acid;hydrochloride
CID 87779370
(2S,3S)-2-bromo-3-hydroxyhexanoic acid
CID 131169369
2-bromohexanoic acid;ethane
CID 88646283
(2S)-2-bromopropanoic acid
CID 642232
azane;2-bromobutanoic acid;hydrochloride
CID 174726055
2-bromopentatriacontanoic acid
CID 141388302
(2R)-2-bromoundecanoic acid
CID 98062248
2-bromohexadecanoic acid;silver
CID 87909572
butane;butanedioic acid
CID 158477539
1-bromopropylcarbamic acid;hydrobromide
CID 88751632

Frequently Asked Questions

What is the IUPAC name of 2-bromopropanedioic acid;butane?
The IUPAC name of 2-bromopropanedioic acid;butane (CID 87887859) is 2-bromopropanedioic acid;butane.
What is the SMILES notation for 2-bromopropanedioic acid;butane?
The canonical SMILES for 2-bromopropanedioic acid;butane is CCCC.O=C(O)C(Br)C(=O)O.
What is the InChIKey of 2-bromopropanedioic acid;butane?
The InChIKey is ZPMUXYXKADZUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10.C3H3BrO4/c1-3-4-2;4-1(2(5)6)3(7)8/h3-4H2,1-2H3;1H,(H,5,6)(H,7,8).
What are the key properties of 2-bromopropanedioic acid;butane?
2-bromopropanedioic acid;butane has a molecular weight of 241.08 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopropanedioic acid;butane is sourced from PubChem (CID 87887859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).