4-pyridin-4-ylcyclohepta-1,3,6-triene-1-carbaldehyde

C13H11NO — CID 143193115

IUPAC4-pyridin-4-ylcyclohepta-1,3,6-triene-1-carbaldehyde
SMILESO=CC1=CC=C(c2ccncc2)CC=C1
InChIInChI=1S/C13H11NO/c15-10-11-2-1-3-12(5-4-11)13-6-8-14-9-7-13/h1-2,4-10H,3H2
InChIKeyJFVATQFWFVAYOM-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.55
Rot. Bonds2

About 4-pyridin-4-ylcyclohepta-1,3,6-triene-1-carbaldehyde

4-pyridin-4-ylcyclohepta-1,3,6-triene-1-carbaldehyde (PubChem CID 143193115) has the molecular formula C13H11NO and a molecular weight of 197.24 g/mol. Its IUPAC name is 4-pyridin-4-ylcyclohepta-1,3,6-triene-1-carbaldehyde.

Molecular Properties

Compound Name4-pyridin-4-ylcyclohepta-1,3,6-triene-1-carbaldehyde
PubChem CID143193115
Molecular FormulaC13H11NO
Molecular Weight197.24 g/mol
Exact Mass197.08
IUPAC Name4-pyridin-4-ylcyclohepta-1,3,6-triene-1-carbaldehyde
SMILESO=CC1=CC=C(c2ccncc2)CC=C1
InChIInChI=1S/C13H11NO/c15-10-11-2-1-3-12(5-4-11)13-6-8-14-9-7-13/h1-2,4-10H,3H2
InChIKeyJFVATQFWFVAYOM-UHFFFAOYSA-N
XLogP2.55
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;molecular hydrogen;4-pyridin-2-ylcyclohepta-1,3,6-triene-1-carbaldehyde
CID 143296781
4-(6-methyl-1,2-dihydropyridin-3-yl)pyridine
CID 131994161
1-(4-bromophenyl)-4-methylcyclohepta-1,3,5-triene
CID 142964988
ethane;4-pyridin-4-ylpyridine
CID 142013036
4-[2-[methyl(pyridin-2-yl)amino]ethoxy]cyclohepta-1,3,6-triene-1-carbaldehyde
CID 143128955
propane;pyridine-4-carbaldehyde
CID 144763024
bis(4-cyclopenta-1,4-dien-1-ylpyridine);ethane;zirconium(3+);dichloride
CID 18938321
gold;4-pyridin-4-ylpyridine
CID 159917709
4-(1H-inden-5-yl)pyridine
CID 165450634
4-(2H-pyran-3-yl)pyridine
CID 174591208
3-pyridin-4-ylpyridine-4-carbaldehyde
CID 46316056
formic acid;4-phenylpyridine
CID 162013415

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-4-ylcyclohepta-1,3,6-triene-1-carbaldehyde?
The IUPAC name of 4-pyridin-4-ylcyclohepta-1,3,6-triene-1-carbaldehyde (CID 143193115) is 4-pyridin-4-ylcyclohepta-1,3,6-triene-1-carbaldehyde.
What is the SMILES notation for 4-pyridin-4-ylcyclohepta-1,3,6-triene-1-carbaldehyde?
The canonical SMILES for 4-pyridin-4-ylcyclohepta-1,3,6-triene-1-carbaldehyde is O=CC1=CC=C(c2ccncc2)CC=C1.
What is the InChIKey of 4-pyridin-4-ylcyclohepta-1,3,6-triene-1-carbaldehyde?
The InChIKey is JFVATQFWFVAYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO/c15-10-11-2-1-3-12(5-4-11)13-6-8-14-9-7-13/h1-2,4-10H,3H2.
What are the key properties of 4-pyridin-4-ylcyclohepta-1,3,6-triene-1-carbaldehyde?
4-pyridin-4-ylcyclohepta-1,3,6-triene-1-carbaldehyde has a molecular weight of 197.24 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-4-ylcyclohepta-1,3,6-triene-1-carbaldehyde is sourced from PubChem (CID 143193115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).