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

C14H12O — CID 142196065

IUPAC5-phenylcyclohepta-1,3,6-triene-1-carbaldehyde
SMILESO=CC1=CC=CC(c2ccccc2)C=C1
InChIInChI=1S/C14H12O/c15-11-12-5-4-8-14(10-9-12)13-6-2-1-3-7-13/h1-11,14H
InChIKeyIMQMQBSJQDKKAW-UHFFFAOYSA-N
MW196.25 g/mol
LogP3.02
Rot. Bonds2

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

5-phenylcyclohepta-1,3,6-triene-1-carbaldehyde (PubChem CID 142196065) has the molecular formula C14H12O and a molecular weight of 196.25 g/mol. Its IUPAC name is 5-phenylcyclohepta-1,3,6-triene-1-carbaldehyde.

Molecular Properties

Compound Name5-phenylcyclohepta-1,3,6-triene-1-carbaldehyde
PubChem CID142196065
Molecular FormulaC14H12O
Molecular Weight196.25 g/mol
Exact Mass196.09
IUPAC Name5-phenylcyclohepta-1,3,6-triene-1-carbaldehyde
SMILESO=CC1=CC=CC(c2ccccc2)C=C1
InChIInChI=1S/C14H12O/c15-11-12-5-4-8-14(10-9-12)13-6-2-1-3-7-13/h1-11,14H
InChIKeyIMQMQBSJQDKKAW-UHFFFAOYSA-N
XLogP3.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cyclopenta-2,4-dien-1-ylbenzene
CID 10917557
(4-phenylcyclohexa-2,5-dien-1-yl)benzene
CID 5248482
3,3-dimethyl-6-phenylcyclohexa-1,4-diene
CID 22450605
N,N-dimethyl-4-phenylcyclohexa-2,5-dien-1-amine
CID 173163719
(4S)-4,5-diphenylimidazolidine-2-carbaldehyde
CID 88594019
3-[(1Z,3E)-4-cyclohepta-1,3,6-trien-1-ylbuta-1,3-dienyl]-2-methyl-7-phenyl-7H-cyclohepta[b]thiophene
CID 145356564
(3-phenylcyclopenta-1,4-dien-1-yl)benzene
CID 15799127
ethane;8-phenyl-8H-cyclohepta[b][1]benzofuran
CID 142519672
3,3-diiodo-6-phenylcyclohexa-1,4-diene
CID 18000337
3,3-dibromo-6-phenylcyclohexa-1,4-diene
CID 67389672
2-(2-methylcyclopenta-2,4-dien-1-yl)benzaldehyde
CID 154426433
2-methoxy-4-phenyl-4H-azepine
CID 101410470

Frequently Asked Questions

What is the IUPAC name of 5-phenylcyclohepta-1,3,6-triene-1-carbaldehyde?
The IUPAC name of 5-phenylcyclohepta-1,3,6-triene-1-carbaldehyde (CID 142196065) is 5-phenylcyclohepta-1,3,6-triene-1-carbaldehyde.
What is the SMILES notation for 5-phenylcyclohepta-1,3,6-triene-1-carbaldehyde?
The canonical SMILES for 5-phenylcyclohepta-1,3,6-triene-1-carbaldehyde is O=CC1=CC=CC(c2ccccc2)C=C1.
What is the InChIKey of 5-phenylcyclohepta-1,3,6-triene-1-carbaldehyde?
The InChIKey is IMQMQBSJQDKKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O/c15-11-12-5-4-8-14(10-9-12)13-6-2-1-3-7-13/h1-11,14H.
What are the key properties of 5-phenylcyclohepta-1,3,6-triene-1-carbaldehyde?
5-phenylcyclohepta-1,3,6-triene-1-carbaldehyde has a molecular weight of 196.25 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylcyclohepta-1,3,6-triene-1-carbaldehyde is sourced from PubChem (CID 142196065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).