6-bromo-5-chloro-6-methylcyclohexa-2,4-diene-1-carbaldehyde

C8H8BrClO — CID 173369977

IUPAC6-bromo-5-chloro-6-methylcyclohexa-2,4-diene-1-carbaldehyde
SMILESCC1(Br)C(Cl)=CC=CC1C=O
InChIInChI=1S/C8H8BrClO/c1-8(9)6(5-11)3-2-4-7(8)10/h2-6H,1H3
InChIKeyWNWNMPYJZHQLGV-UHFFFAOYSA-N
MW235.51 g/mol
LogP2.65
Rot. Bonds1

About 6-bromo-5-chloro-6-methylcyclohexa-2,4-diene-1-carbaldehyde

6-bromo-5-chloro-6-methylcyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 173369977) has the molecular formula C8H8BrClO and a molecular weight of 235.51 g/mol. Its IUPAC name is 6-bromo-5-chloro-6-methylcyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-bromo-5-chloro-6-methylcyclohexa-2,4-diene-1-carbaldehyde
PubChem CID173369977
Molecular FormulaC8H8BrClO
Molecular Weight235.51 g/mol
Exact Mass233.94
IUPAC Name6-bromo-5-chloro-6-methylcyclohexa-2,4-diene-1-carbaldehyde
SMILESCC1(Br)C(Cl)=CC=CC1C=O
InChIInChI=1S/C8H8BrClO/c1-8(9)6(5-11)3-2-4-7(8)10/h2-6H,1H3
InChIKeyWNWNMPYJZHQLGV-UHFFFAOYSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.51
LogP ≤ 52.65
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 6-bromo-5-chloro-6-methylcyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 6-bromo-5-chloro-6-methylcyclohexa-2,4-diene-1-carbaldehyde (CID 173369977) is 6-bromo-5-chloro-6-methylcyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 6-bromo-5-chloro-6-methylcyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 6-bromo-5-chloro-6-methylcyclohexa-2,4-diene-1-carbaldehyde is CC1(Br)C(Cl)=CC=CC1C=O.
What is the InChIKey of 6-bromo-5-chloro-6-methylcyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is WNWNMPYJZHQLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClO/c1-8(9)6(5-11)3-2-4-7(8)10/h2-6H,1H3.
What are the key properties of 6-bromo-5-chloro-6-methylcyclohexa-2,4-diene-1-carbaldehyde?
6-bromo-5-chloro-6-methylcyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 235.51 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-chloro-6-methylcyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 173369977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).