1-(2-bromoethynyl)cyclohexa-2,4-diene-1-carbaldehyde

C9H7BrO — CID 165177808

IUPAC1-(2-bromoethynyl)cyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1(C#CBr)C=CC=CC1
InChIInChI=1S/C9H7BrO/c10-7-6-9(8-11)4-2-1-3-5-9/h1-4,8H,5H2
InChIKeyIRSFYBKSGCGWSD-UHFFFAOYSA-N
MW211.06 g/mol
LogP2.04
Rot. Bonds1

About 1-(2-bromoethynyl)cyclohexa-2,4-diene-1-carbaldehyde

1-(2-bromoethynyl)cyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 165177808) has the molecular formula C9H7BrO and a molecular weight of 211.06 g/mol. Its IUPAC name is 1-(2-bromoethynyl)cyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name1-(2-bromoethynyl)cyclohexa-2,4-diene-1-carbaldehyde
PubChem CID165177808
Molecular FormulaC9H7BrO
Molecular Weight211.06 g/mol
Exact Mass209.97
IUPAC Name1-(2-bromoethynyl)cyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1(C#CBr)C=CC=CC1
InChIInChI=1S/C9H7BrO/c10-7-6-9(8-11)4-2-1-3-5-9/h1-4,8H,5H2
InChIKeyIRSFYBKSGCGWSD-UHFFFAOYSA-N
XLogP2.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.06
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethynyl)cyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 1-(2-bromoethynyl)cyclohexa-2,4-diene-1-carbaldehyde (CID 165177808) is 1-(2-bromoethynyl)cyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 1-(2-bromoethynyl)cyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 1-(2-bromoethynyl)cyclohexa-2,4-diene-1-carbaldehyde is O=CC1(C#CBr)C=CC=CC1.
What is the InChIKey of 1-(2-bromoethynyl)cyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is IRSFYBKSGCGWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO/c10-7-6-9(8-11)4-2-1-3-5-9/h1-4,8H,5H2.
What are the key properties of 1-(2-bromoethynyl)cyclohexa-2,4-diene-1-carbaldehyde?
1-(2-bromoethynyl)cyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 211.06 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethynyl)cyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 165177808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).