6-bromocyclohexa-1,3,5-triene-1-carbaldehyde

C7H4BrO+ — CID 146163979

IUPAC6-bromocyclohexa-1,3,5-triene-1-carbaldehyde
SMILESO=CC1=CC=C[C+]=C1Br
InChIInChI=1S/C7H4BrO/c8-7-4-2-1-3-6(7)5-9/h1-3,5H/q+1
InChIKeyKDLAJSBQRQHOAQ-UHFFFAOYSA-N
MW184.01 g/mol
LogP1.76
Rot. Bonds1

About 6-bromocyclohexa-1,3,5-triene-1-carbaldehyde

6-bromocyclohexa-1,3,5-triene-1-carbaldehyde (PubChem CID 146163979) has the molecular formula C7H4BrO+ and a molecular weight of 184.01 g/mol. Its IUPAC name is 6-bromocyclohexa-1,3,5-triene-1-carbaldehyde.

Molecular Properties

Compound Name6-bromocyclohexa-1,3,5-triene-1-carbaldehyde
PubChem CID146163979
Molecular FormulaC7H4BrO+
Molecular Weight184.01 g/mol
Exact Mass182.94
IUPAC Name6-bromocyclohexa-1,3,5-triene-1-carbaldehyde
SMILESO=CC1=CC=C[C+]=C1Br
InChIInChI=1S/C7H4BrO/c8-7-4-2-1-3-6(7)5-9/h1-3,5H/q+1
InChIKeyKDLAJSBQRQHOAQ-UHFFFAOYSA-N
XLogP1.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.01
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 22726424
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CID 13495838
CID 5377441
CID 5377441
4-bromo-1-phosphanylimidazole-2-carbaldehyde
CID 126658885
potassium;5-bromopyridine-3-carbaldehyde;hydroxide
CID 172681834
4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carbaldehyde
CID 45082930
1,1\'-Ferrocenedicarboxaldehyde
CID 11770601
6-bromo-3-formyl-2-methyl-1-propan-2-ylindole-4-carboxylic acid
CID 172862007
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CID 174866505
7-amino-3-methyl-3-sulfanylcyclohepta-1,4,6-triene-1-carbaldehyde
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5-bromo-3H-indene-1-carbaldehyde
CID 153016334
3-bromo-2-(2-bromo-6-formyl-4-methylphenyl)-5-methylbenzaldehyde
CID 132603186

Frequently Asked Questions

What is the IUPAC name of 6-bromocyclohexa-1,3,5-triene-1-carbaldehyde?
The IUPAC name of 6-bromocyclohexa-1,3,5-triene-1-carbaldehyde (CID 146163979) is 6-bromocyclohexa-1,3,5-triene-1-carbaldehyde.
What is the SMILES notation for 6-bromocyclohexa-1,3,5-triene-1-carbaldehyde?
The canonical SMILES for 6-bromocyclohexa-1,3,5-triene-1-carbaldehyde is O=CC1=CC=C[C+]=C1Br.
What is the InChIKey of 6-bromocyclohexa-1,3,5-triene-1-carbaldehyde?
The InChIKey is KDLAJSBQRQHOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrO/c8-7-4-2-1-3-6(7)5-9/h1-3,5H/q+1.
What are the key properties of 6-bromocyclohexa-1,3,5-triene-1-carbaldehyde?
6-bromocyclohexa-1,3,5-triene-1-carbaldehyde has a molecular weight of 184.01 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromocyclohexa-1,3,5-triene-1-carbaldehyde is sourced from PubChem (CID 146163979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).