5-(bromomethylidene)-6-methylcyclohexa-1,3-diene-1-carboxylic acid

C9H9BrO2 — CID 67717929

IUPAC5-(bromomethylidene)-6-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1C(=CBr)C=CC=C1C(=O)O
InChIInChI=1S/C9H9BrO2/c1-6-7(5-10)3-2-4-8(6)9(11)12/h2-6H,1H3,(H,11,12)
InChIKeyAZXNEDGDXMNWQL-UHFFFAOYSA-N
MW229.07 g/mol
LogP2.48
Rot. Bonds1

About 5-(bromomethylidene)-6-methylcyclohexa-1,3-diene-1-carboxylic acid

5-(bromomethylidene)-6-methylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 67717929) has the molecular formula C9H9BrO2 and a molecular weight of 229.07 g/mol. Its IUPAC name is 5-(bromomethylidene)-6-methylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-(bromomethylidene)-6-methylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID67717929
Molecular FormulaC9H9BrO2
Molecular Weight229.07 g/mol
Exact Mass227.98
IUPAC Name5-(bromomethylidene)-6-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1C(=CBr)C=CC=C1C(=O)O
InChIInChI=1S/C9H9BrO2/c1-6-7(5-10)3-2-4-8(6)9(11)12/h2-6H,1H3,(H,11,12)
InChIKeyAZXNEDGDXMNWQL-UHFFFAOYSA-N
XLogP2.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.07
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethylidene)-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 5-(bromomethylidene)-6-methylcyclohexa-1,3-diene-1-carboxylic acid (CID 67717929) is 5-(bromomethylidene)-6-methylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 5-(bromomethylidene)-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 5-(bromomethylidene)-6-methylcyclohexa-1,3-diene-1-carboxylic acid is CC1C(=CBr)C=CC=C1C(=O)O.
What is the InChIKey of 5-(bromomethylidene)-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is AZXNEDGDXMNWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2/c1-6-7(5-10)3-2-4-8(6)9(11)12/h2-6H,1H3,(H,11,12).
What are the key properties of 5-(bromomethylidene)-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
5-(bromomethylidene)-6-methylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 229.07 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethylidene)-6-methylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 67717929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).