3-bromo-5-[(Z)-but-1-enyl]cyclohexa-1,5-diene-1-carboxylic acid

C11H13BrO2 — CID 138739796

IUPAC3-bromo-5-[(Z)-but-1-enyl]cyclohexa-1,5-diene-1-carboxylic acid
SMILESCC/C=C\C1=CC(C(=O)O)=CC(Br)C1
InChIInChI=1S/C11H13BrO2/c1-2-3-4-8-5-9(11(13)14)7-10(12)6-8/h3-5,7,10H,2,6H2,1H3,(H,13,14)/b4-3-
InChIKeyBJPISTYUJYIRBP-ARJAWSKDSA-N
MW257.13 g/mol
LogP3.06
Rot. Bonds3

About 3-bromo-5-[(Z)-but-1-enyl]cyclohexa-1,5-diene-1-carboxylic acid

3-bromo-5-[(Z)-but-1-enyl]cyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 138739796) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 3-bromo-5-[(Z)-but-1-enyl]cyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-bromo-5-[(Z)-but-1-enyl]cyclohexa-1,5-diene-1-carboxylic acid
PubChem CID138739796
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name3-bromo-5-[(Z)-but-1-enyl]cyclohexa-1,5-diene-1-carboxylic acid
SMILESCC/C=C\C1=CC(C(=O)O)=CC(Br)C1
InChIInChI=1S/C11H13BrO2/c1-2-3-4-8-5-9(11(13)14)7-10(12)6-8/h3-5,7,10H,2,6H2,1H3,(H,13,14)/b4-3-
InChIKeyBJPISTYUJYIRBP-ARJAWSKDSA-N
XLogP3.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(Z)-but-1-enyl]cyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 3-bromo-5-[(Z)-but-1-enyl]cyclohexa-1,5-diene-1-carboxylic acid (CID 138739796) is 3-bromo-5-[(Z)-but-1-enyl]cyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 3-bromo-5-[(Z)-but-1-enyl]cyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 3-bromo-5-[(Z)-but-1-enyl]cyclohexa-1,5-diene-1-carboxylic acid is CC/C=C\C1=CC(C(=O)O)=CC(Br)C1.
What is the InChIKey of 3-bromo-5-[(Z)-but-1-enyl]cyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is BJPISTYUJYIRBP-ARJAWSKDSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-2-3-4-8-5-9(11(13)14)7-10(12)6-8/h3-5,7,10H,2,6H2,1H3,(H,13,14)/b4-3-.
What are the key properties of 3-bromo-5-[(Z)-but-1-enyl]cyclohexa-1,5-diene-1-carboxylic acid?
3-bromo-5-[(Z)-but-1-enyl]cyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 257.13 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(Z)-but-1-enyl]cyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 138739796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).