5-bromo-5-methoxy-2-phenylcyclohexa-1,3-diene-1-carbaldehyde

C14H13BrO2 — CID 174626686

IUPAC5-bromo-5-methoxy-2-phenylcyclohexa-1,3-diene-1-carbaldehyde
SMILESCOC1(Br)C=CC(c2ccccc2)=C(C=O)C1
InChIInChI=1S/C14H13BrO2/c1-17-14(15)8-7-13(12(9-14)10-16)11-5-3-2-4-6-11/h2-8,10H,9H2,1H3
InChIKeyZDQIGBXYHXRITR-UHFFFAOYSA-N
MW293.16 g/mol
LogP3.34
Rot. Bonds3

About 5-bromo-5-methoxy-2-phenylcyclohexa-1,3-diene-1-carbaldehyde

5-bromo-5-methoxy-2-phenylcyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 174626686) has the molecular formula C14H13BrO2 and a molecular weight of 293.16 g/mol. Its IUPAC name is 5-bromo-5-methoxy-2-phenylcyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name5-bromo-5-methoxy-2-phenylcyclohexa-1,3-diene-1-carbaldehyde
PubChem CID174626686
Molecular FormulaC14H13BrO2
Molecular Weight293.16 g/mol
Exact Mass292.01
IUPAC Name5-bromo-5-methoxy-2-phenylcyclohexa-1,3-diene-1-carbaldehyde
SMILESCOC1(Br)C=CC(c2ccccc2)=C(C=O)C1
InChIInChI=1S/C14H13BrO2/c1-17-14(15)8-7-13(12(9-14)10-16)11-5-3-2-4-6-11/h2-8,10H,9H2,1H3
InChIKeyZDQIGBXYHXRITR-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-phenylcyclohexa-3,5-diene-1,3-diol;methane
CID 146598135
dimethyl 5-iodo-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
CID 175132782
5,5-dimethyl-2-phenylcyclohexa-1,3-dien-1-ol
CID 170991368
5-methyl-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 150376189
methyl 5-formyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-phenylcyclohexa-1,3-diene-1-carboxylate
CID 175094827
1-(4-bromo-4-methoxycyclohexa-1,5-dien-1-yl)-2-phenylhydrazine
CID 166070571
5-chloro-5-methoxy-4-phenylcyclohexa-1,3-diene-1-carbaldehyde
CID 175393763
1,1'-biphenyl;hydrofluoride
CID 67516975
4-methoxy-4-methyl-2-phenylcyclopent-2-en-1-one
CID 15525081
5-chloro-1-methyl-4-phenylcyclohexa-2,4-dien-1-amine
CID 67918445
1-methoxy-4-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 175187792
benzene;1,1'-biphenyl;(E)-but-2-ene;ethane
CID 161147131

Frequently Asked Questions

What is the IUPAC name of 5-bromo-5-methoxy-2-phenylcyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 5-bromo-5-methoxy-2-phenylcyclohexa-1,3-diene-1-carbaldehyde (CID 174626686) is 5-bromo-5-methoxy-2-phenylcyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 5-bromo-5-methoxy-2-phenylcyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 5-bromo-5-methoxy-2-phenylcyclohexa-1,3-diene-1-carbaldehyde is COC1(Br)C=CC(c2ccccc2)=C(C=O)C1.
What is the InChIKey of 5-bromo-5-methoxy-2-phenylcyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is ZDQIGBXYHXRITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO2/c1-17-14(15)8-7-13(12(9-14)10-16)11-5-3-2-4-6-11/h2-8,10H,9H2,1H3.
What are the key properties of 5-bromo-5-methoxy-2-phenylcyclohexa-1,3-diene-1-carbaldehyde?
5-bromo-5-methoxy-2-phenylcyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 293.16 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5-methoxy-2-phenylcyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 174626686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).