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

C9H9BrO2 — CID 19977487

IUPAC(5E)-5-(bromomethylidene)-6-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1C(C(=O)O)=CC=C/C1=C\Br
InChIInChI=1S/C9H9BrO2/c1-6-7(5-10)3-2-4-8(6)9(11)12/h2-6H,1H3,(H,11,12)/b7-5+
InChIKeyAZXNEDGDXMNWQL-FNORWQNLSA-N
MW229.07 g/mol
LogP2.48
Rot. Bonds1

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

(5E)-5-(bromomethylidene)-6-methylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 19977487) has the molecular formula C9H9BrO2 and a molecular weight of 229.07 g/mol. Its IUPAC name is (5E)-5-(bromomethylidene)-6-methylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name(5E)-5-(bromomethylidene)-6-methylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID19977487
Molecular FormulaC9H9BrO2
Molecular Weight229.07 g/mol
Exact Mass227.98
IUPAC Name(5E)-5-(bromomethylidene)-6-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1C(C(=O)O)=CC=C/C1=C\Br
InChIInChI=1S/C9H9BrO2/c1-6-7(5-10)3-2-4-8(6)9(11)12/h2-6H,1H3,(H,11,12)/b7-5+
InChIKeyAZXNEDGDXMNWQL-FNORWQNLSA-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 (5E)-5-(bromomethylidene)-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of (5E)-5-(bromomethylidene)-6-methylcyclohexa-1,3-diene-1-carboxylic acid (CID 19977487) is (5E)-5-(bromomethylidene)-6-methylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for (5E)-5-(bromomethylidene)-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for (5E)-5-(bromomethylidene)-6-methylcyclohexa-1,3-diene-1-carboxylic acid is CC1C(C(=O)O)=CC=C/C1=C\Br.
What is the InChIKey of (5E)-5-(bromomethylidene)-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is AZXNEDGDXMNWQL-FNORWQNLSA-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)/b7-5+.
What are the key properties of (5E)-5-(bromomethylidene)-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
(5E)-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 (5E)-5-(bromomethylidene)-6-methylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 19977487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).