2-bromopentanedioate

C5H5BrO4-2 — CID 18539512

IUPAC2-bromopentanedioate
SMILESO=C([O-])CCC(Br)C(=O)[O-]
InChIInChI=1S/C5H7BrO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2H2,(H,7,8)(H,9,10)/p-2
InChIKeyUKUBAEDKWAHORT-UHFFFAOYSA-L
MW208.99 g/mol
LogP-1.97
Rot. Bonds4

About 2-bromopentanedioate

2-bromopentanedioate (PubChem CID 18539512) has the molecular formula C5H5BrO4-2 and a molecular weight of 208.99 g/mol. Its IUPAC name is 2-bromopentanedioate.

Molecular Properties

Compound Name2-bromopentanedioate
PubChem CID18539512
Molecular FormulaC5H5BrO4-2
Molecular Weight208.99 g/mol
Exact Mass207.94
IUPAC Name2-bromopentanedioate
SMILESO=C([O-])CCC(Br)C(=O)[O-]
InChIInChI=1S/C5H7BrO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2H2,(H,7,8)(H,9,10)/p-2
InChIKeyUKUBAEDKWAHORT-UHFFFAOYSA-L
XLogP-1.97
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.99
LogP ≤ 5-1.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,5-Dimethyl 2-bromopentanedioate
CID 136575
2,4-Dibromopentanedioic acid
CID 243873
3-Bromopentanedioic acid
CID 18966863
2-Bromopentanedioic acid
CID 18539513
(2S,4R)-2,4-dibromopentanedioic acid
CID 14322442
2,3-Dibromopentanedioic acid
CID 19908216
2,2-Dibromopentanedioic acid
CID 53949779
(S)-2-Bromopentanedioic acid
CID 56924588
(R)-Dimethyl 2-bromopentanedioate
CID 59005224
Dimethyl (R)-2-bromopentanedioate
CID 86310520
(2R)-2-bromopentanedioic acid
CID 89524888
2,2,3-Tribromopentanedioic acid
CID 140217072

Frequently Asked Questions

What is the IUPAC name of 2-bromopentanedioate?
The IUPAC name of 2-bromopentanedioate (CID 18539512) is 2-bromopentanedioate.
What is the SMILES notation for 2-bromopentanedioate?
The canonical SMILES for 2-bromopentanedioate is O=C([O-])CCC(Br)C(=O)[O-].
What is the InChIKey of 2-bromopentanedioate?
The InChIKey is UKUBAEDKWAHORT-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H7BrO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2H2,(H,7,8)(H,9,10)/p-2.
What are the key properties of 2-bromopentanedioate?
2-bromopentanedioate has a molecular weight of 208.99 g/mol, XLogP of -1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopentanedioate is sourced from PubChem (CID 18539512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).