4-bromobutanoic acid;1-hydroxypyrrolidine-2,5-dione

C8H12BrNO5 — CID 23440073

IUPAC4-bromobutanoic acid;1-hydroxypyrrolidine-2,5-dione
SMILESO=C(O)CCCBr.O=C1CCC(=O)N1O
InChIInChI=1S/C4H7BrO2.C4H5NO3/c5-3-1-2-4(6)7;6-3-1-2-4(7)5(3)8/h1-3H2,(H,6,7);8H,1-2H2
InChIKeyWJIDMPOAMQEHCH-UHFFFAOYSA-N
MW282.09 g/mol
LogP0.77
Rot. Bonds3

About 4-bromobutanoic acid;1-hydroxypyrrolidine-2,5-dione

4-bromobutanoic acid;1-hydroxypyrrolidine-2,5-dione (PubChem CID 23440073) has the molecular formula C8H12BrNO5 and a molecular weight of 282.09 g/mol. Its IUPAC name is 4-bromobutanoic acid;1-hydroxypyrrolidine-2,5-dione.

Molecular Properties

Compound Name4-bromobutanoic acid;1-hydroxypyrrolidine-2,5-dione
PubChem CID23440073
Molecular FormulaC8H12BrNO5
Molecular Weight282.09 g/mol
Exact Mass280.99
IUPAC Name4-bromobutanoic acid;1-hydroxypyrrolidine-2,5-dione
SMILESO=C(O)CCCBr.O=C1CCC(=O)N1O
InChIInChI=1S/C4H7BrO2.C4H5NO3/c5-3-1-2-4(6)7;6-3-1-2-4(7)5(3)8/h1-3H2,(H,6,7);8H,1-2H2
InChIKeyWJIDMPOAMQEHCH-UHFFFAOYSA-N
XLogP0.77
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.09
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxypyrrolidine-2,5-dione;tetradecanoic acid
CID 68586351
6-aminohexanoic acid;1-hydroxypyrrolidine-2,5-dione
CID 66780304
1-hydroxypyrrolidine-2,5-dione;16-methylheptadecanoic acid
CID 175876863
1-hydroxypyrrolidine-2,5-dione;3-phosphonopropanoic acid
CID 175009654
azane;1-hydroxypyrrolidine-2,5-dione
CID 11073454
tetrakis(1-hydroxypyrrolidine-2,5-dione);λ2-stannane
CID 173205649
23-(2,5-dioxopyrrolidin-1-yl)oxy-23-oxotricosanoic acid
CID 155487576
ethene;1-hydroxypyrrolidine-2,5-dione
CID 142301114
2,3-dihydroxybutanedioic acid;1-hydroxypyrrolidine-2,5-dione
CID 174888237
(2,5-dioxopyrrolidin-1-yl) 11-bromoundecanoate
CID 131750156
12-aminododecanoic acid;1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate;dichloromethane;1-hydroxypyrrolidine-2,5-dione;14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecanoic acid;tritium monohydride
CID 162160619
1-hydroxypyrrolidine-2,5-dione;2-phenoxyacetic acid
CID 175172730

Frequently Asked Questions

What is the IUPAC name of 4-bromobutanoic acid;1-hydroxypyrrolidine-2,5-dione?
The IUPAC name of 4-bromobutanoic acid;1-hydroxypyrrolidine-2,5-dione (CID 23440073) is 4-bromobutanoic acid;1-hydroxypyrrolidine-2,5-dione.
What is the SMILES notation for 4-bromobutanoic acid;1-hydroxypyrrolidine-2,5-dione?
The canonical SMILES for 4-bromobutanoic acid;1-hydroxypyrrolidine-2,5-dione is O=C(O)CCCBr.O=C1CCC(=O)N1O.
What is the InChIKey of 4-bromobutanoic acid;1-hydroxypyrrolidine-2,5-dione?
The InChIKey is WJIDMPOAMQEHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BrO2.C4H5NO3/c5-3-1-2-4(6)7;6-3-1-2-4(7)5(3)8/h1-3H2,(H,6,7);8H,1-2H2.
What are the key properties of 4-bromobutanoic acid;1-hydroxypyrrolidine-2,5-dione?
4-bromobutanoic acid;1-hydroxypyrrolidine-2,5-dione has a molecular weight of 282.09 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobutanoic acid;1-hydroxypyrrolidine-2,5-dione is sourced from PubChem (CID 23440073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).