(2R)-2-bromobutanedioic acid

C4H5BrO4 — CID 6995506

IUPAC(2R)-2-bromobutanedioic acid
SMILESO=C(O)C[C@@H](Br)C(=O)O
InChIInChI=1S/C4H5BrO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1
InChIKeyQQWGVQWAEANRTK-UWTATZPHSA-N
MW196.98 g/mol
LogP0.31
Rot. Bonds3

About (2R)-2-bromobutanedioic acid

(2R)-2-bromobutanedioic acid (PubChem CID 6995506) has the molecular formula C4H5BrO4 and a molecular weight of 196.98 g/mol. Its IUPAC name is (2R)-2-bromobutanedioic acid.

Molecular Properties

Compound Name(2R)-2-bromobutanedioic acid
PubChem CID6995506
Molecular FormulaC4H5BrO4
Molecular Weight196.98 g/mol
Exact Mass195.94
IUPAC Name(2R)-2-bromobutanedioic acid
SMILESO=C(O)C[C@@H](Br)C(=O)O
InChIInChI=1S/C4H5BrO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1
InChIKeyQQWGVQWAEANRTK-UWTATZPHSA-N
XLogP0.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.98
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-oxohexanoic acid
CID 150980972
2-bromoacetic acid;2-bromobutanoic acid
CID 161356058
(2S)-2-bromo-3-fluoropropanoic acid
CID 38988783
(2S)-2-bromo-4-methoxy-4-oxobutanoic acid
CID 10656109
2-bromo-4-methyl-5-oxopent-4-enoic acid
CID 175317353
2,6-dibromoheptanedioic acid
CID 16637483
3-bromo-3-fluoropropanoic acid
CID 10986714
3-amino-3-bromopropanoic acid
CID 88756244
2,2-dibromoacetic acid;silver
CID 138115790
2-bromobutanoic acid;hydrochloride
CID 87779370
CID 173060561
CID 173060561
azane;2-bromobutanoic acid;hydrochloride
CID 174726055

Frequently Asked Questions

What is the IUPAC name of (2R)-2-bromobutanedioic acid?
The IUPAC name of (2R)-2-bromobutanedioic acid (CID 6995506) is (2R)-2-bromobutanedioic acid.
What is the SMILES notation for (2R)-2-bromobutanedioic acid?
The canonical SMILES for (2R)-2-bromobutanedioic acid is O=C(O)C[C@@H](Br)C(=O)O.
What is the InChIKey of (2R)-2-bromobutanedioic acid?
The InChIKey is QQWGVQWAEANRTK-UWTATZPHSA-N. The full InChI is InChI=1S/C4H5BrO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1.
What are the key properties of (2R)-2-bromobutanedioic acid?
(2R)-2-bromobutanedioic acid has a molecular weight of 196.98 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-bromobutanedioic acid is sourced from PubChem (CID 6995506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).