4-bromobut-2-enoic acid;piperidine

C9H16BrNO2 — CID 67884820

IUPAC4-bromobut-2-enoic acid;piperidine
SMILESC1CCNCC1.O=C(O)C=CCBr
InChIInChI=1S/C5H11N.C4H5BrO2/c1-2-4-6-5-3-1;5-3-1-2-4(6)7/h6H,1-5H2;1-2H,3H2,(H,6,7)
InChIKeyKBXHSUZIZBEXQA-UHFFFAOYSA-N
MW250.14 g/mol
LogP1.78
Rot. Bonds2

About 4-bromobut-2-enoic acid;piperidine

4-bromobut-2-enoic acid;piperidine (PubChem CID 67884820) has the molecular formula C9H16BrNO2 and a molecular weight of 250.14 g/mol. Its IUPAC name is 4-bromobut-2-enoic acid;piperidine.

Molecular Properties

Compound Name4-bromobut-2-enoic acid;piperidine
PubChem CID67884820
Molecular FormulaC9H16BrNO2
Molecular Weight250.14 g/mol
Exact Mass249.04
IUPAC Name4-bromobut-2-enoic acid;piperidine
SMILESC1CCNCC1.O=C(O)C=CCBr
InChIInChI=1S/C5H11N.C4H5BrO2/c1-2-4-6-5-3-1;5-3-1-2-4(6)7/h6H,1-5H2;1-2H,3H2,(H,6,7)
InChIKeyKBXHSUZIZBEXQA-UHFFFAOYSA-N
XLogP1.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromobut-2-enoic acid;piperidine?
The IUPAC name of 4-bromobut-2-enoic acid;piperidine (CID 67884820) is 4-bromobut-2-enoic acid;piperidine.
What is the SMILES notation for 4-bromobut-2-enoic acid;piperidine?
The canonical SMILES for 4-bromobut-2-enoic acid;piperidine is C1CCNCC1.O=C(O)C=CCBr.
What is the InChIKey of 4-bromobut-2-enoic acid;piperidine?
The InChIKey is KBXHSUZIZBEXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N.C4H5BrO2/c1-2-4-6-5-3-1;5-3-1-2-4(6)7/h6H,1-5H2;1-2H,3H2,(H,6,7).
What are the key properties of 4-bromobut-2-enoic acid;piperidine?
4-bromobut-2-enoic acid;piperidine has a molecular weight of 250.14 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobut-2-enoic acid;piperidine is sourced from PubChem (CID 67884820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).