4-(bromomethyl)cyclohexa-1,3-diene-1-carbaldehyde

C8H9BrO — CID 135225850

IUPAC4-(bromomethyl)cyclohexa-1,3-diene-1-carbaldehyde
SMILESO=CC1=CC=C(CBr)CC1
InChIInChI=1S/C8H9BrO/c9-5-7-1-3-8(6-10)4-2-7/h1,3,6H,2,4-5H2
InChIKeyBRERTCRWJYTCCV-UHFFFAOYSA-N
MW201.06 g/mol
LogP2.23
Rot. Bonds2

About 4-(bromomethyl)cyclohexa-1,3-diene-1-carbaldehyde

4-(bromomethyl)cyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 135225850) has the molecular formula C8H9BrO and a molecular weight of 201.06 g/mol. Its IUPAC name is 4-(bromomethyl)cyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-(bromomethyl)cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID135225850
Molecular FormulaC8H9BrO
Molecular Weight201.06 g/mol
Exact Mass199.98
IUPAC Name4-(bromomethyl)cyclohexa-1,3-diene-1-carbaldehyde
SMILESO=CC1=CC=C(CBr)CC1
InChIInChI=1S/C8H9BrO/c9-5-7-1-3-8(6-10)4-2-7/h1,3,6H,2,4-5H2
InChIKeyBRERTCRWJYTCCV-UHFFFAOYSA-N
XLogP2.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.06
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)cyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 4-(bromomethyl)cyclohexa-1,3-diene-1-carbaldehyde (CID 135225850) is 4-(bromomethyl)cyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 4-(bromomethyl)cyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 4-(bromomethyl)cyclohexa-1,3-diene-1-carbaldehyde is O=CC1=CC=C(CBr)CC1.
What is the InChIKey of 4-(bromomethyl)cyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is BRERTCRWJYTCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO/c9-5-7-1-3-8(6-10)4-2-7/h1,3,6H,2,4-5H2.
What are the key properties of 4-(bromomethyl)cyclohexa-1,3-diene-1-carbaldehyde?
4-(bromomethyl)cyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 201.06 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)cyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 135225850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).