ethane;molecular hydrogen;4-pyridin-2-ylcyclohepta-1,3,6-triene-1-carbaldehyde

C15H19NO — CID 143296781

IUPACethane;molecular hydrogen;4-pyridin-2-ylcyclohepta-1,3,6-triene-1-carbaldehyde
SMILESCC.O=CC1=CC=C(c2ccccn2)CC=C1.[H][H]
InChIInChI=1S/C13H11NO.C2H6.H2/c15-10-11-4-3-5-12(8-7-11)13-6-1-2-9-14-13;1-2;/h1-4,6-10H,5H2;1-2H3;1H
InChIKeyUCSSUARFRSSRNS-UHFFFAOYSA-N
MW229.32 g/mol
LogP3.82
Rot. Bonds2

About ethane;molecular hydrogen;4-pyridin-2-ylcyclohepta-1,3,6-triene-1-carbaldehyde

ethane;molecular hydrogen;4-pyridin-2-ylcyclohepta-1,3,6-triene-1-carbaldehyde (PubChem CID 143296781) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is ethane;molecular hydrogen;4-pyridin-2-ylcyclohepta-1,3,6-triene-1-carbaldehyde.

Molecular Properties

Compound Nameethane;molecular hydrogen;4-pyridin-2-ylcyclohepta-1,3,6-triene-1-carbaldehyde
PubChem CID143296781
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Nameethane;molecular hydrogen;4-pyridin-2-ylcyclohepta-1,3,6-triene-1-carbaldehyde
SMILESCC.O=CC1=CC=C(c2ccccn2)CC=C1.[H][H]
InChIInChI=1S/C13H11NO.C2H6.H2/c15-10-11-4-3-5-12(8-7-11)13-6-1-2-9-14-13;1-2;/h1-4,6-10H,5H2;1-2H3;1H
InChIKeyUCSSUARFRSSRNS-UHFFFAOYSA-N
XLogP3.82
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;molecular hydrogen;4-pyridin-2-ylcyclohepta-1,3,6-triene-1-carbaldehyde?
The IUPAC name of ethane;molecular hydrogen;4-pyridin-2-ylcyclohepta-1,3,6-triene-1-carbaldehyde (CID 143296781) is ethane;molecular hydrogen;4-pyridin-2-ylcyclohepta-1,3,6-triene-1-carbaldehyde.
What is the SMILES notation for ethane;molecular hydrogen;4-pyridin-2-ylcyclohepta-1,3,6-triene-1-carbaldehyde?
The canonical SMILES for ethane;molecular hydrogen;4-pyridin-2-ylcyclohepta-1,3,6-triene-1-carbaldehyde is CC.O=CC1=CC=C(c2ccccn2)CC=C1.[H][H].
What is the InChIKey of ethane;molecular hydrogen;4-pyridin-2-ylcyclohepta-1,3,6-triene-1-carbaldehyde?
The InChIKey is UCSSUARFRSSRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO.C2H6.H2/c15-10-11-4-3-5-12(8-7-11)13-6-1-2-9-14-13;1-2;/h1-4,6-10H,5H2;1-2H3;1H.
What are the key properties of ethane;molecular hydrogen;4-pyridin-2-ylcyclohepta-1,3,6-triene-1-carbaldehyde?
ethane;molecular hydrogen;4-pyridin-2-ylcyclohepta-1,3,6-triene-1-carbaldehyde has a molecular weight of 229.32 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;molecular hydrogen;4-pyridin-2-ylcyclohepta-1,3,6-triene-1-carbaldehyde is sourced from PubChem (CID 143296781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).