5-bromo-2-propan-2-ylcyclohexa-1,3-diene-1-carboxylic acid

C10H13BrO2 — CID 171553827

IUPAC5-bromo-2-propan-2-ylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC(C)C1=C(C(=O)O)CC(Br)C=C1
InChIInChI=1S/C10H13BrO2/c1-6(2)8-4-3-7(11)5-9(8)10(12)13/h3-4,6-7H,5H2,1-2H3,(H,12,13)
InChIKeyQEEPTNAXEOHHSV-UHFFFAOYSA-N
MW245.12 g/mol
LogP2.75
Rot. Bonds2

About 5-bromo-2-propan-2-ylcyclohexa-1,3-diene-1-carboxylic acid

5-bromo-2-propan-2-ylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 171553827) has the molecular formula C10H13BrO2 and a molecular weight of 245.12 g/mol. Its IUPAC name is 5-bromo-2-propan-2-ylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-propan-2-ylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID171553827
Molecular FormulaC10H13BrO2
Molecular Weight245.12 g/mol
Exact Mass244.01
IUPAC Name5-bromo-2-propan-2-ylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC(C)C1=C(C(=O)O)CC(Br)C=C1
InChIInChI=1S/C10H13BrO2/c1-6(2)8-4-3-7(11)5-9(8)10(12)13/h3-4,6-7H,5H2,1-2H3,(H,12,13)
InChIKeyQEEPTNAXEOHHSV-UHFFFAOYSA-N
XLogP2.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 52.75
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 5-bromo-2-propan-2-ylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 5-bromo-2-propan-2-ylcyclohexa-1,3-diene-1-carboxylic acid (CID 171553827) is 5-bromo-2-propan-2-ylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 5-bromo-2-propan-2-ylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 5-bromo-2-propan-2-ylcyclohexa-1,3-diene-1-carboxylic acid is CC(C)C1=C(C(=O)O)CC(Br)C=C1.
What is the InChIKey of 5-bromo-2-propan-2-ylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is QEEPTNAXEOHHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO2/c1-6(2)8-4-3-7(11)5-9(8)10(12)13/h3-4,6-7H,5H2,1-2H3,(H,12,13).
What are the key properties of 5-bromo-2-propan-2-ylcyclohexa-1,3-diene-1-carboxylic acid?
5-bromo-2-propan-2-ylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 245.12 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-propan-2-ylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 171553827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).