ethane;5-formylcyclohepta-1,3,6-triene-1-carbonitrile

C11H13NO — CID 142939705

IUPACethane;5-formylcyclohepta-1,3,6-triene-1-carbonitrile
SMILESCC.N#CC1=CC=CC(C=O)C=C1
InChIInChI=1S/C9H7NO.C2H6/c10-6-8-2-1-3-9(7-11)5-4-8;1-2/h1-5,7,9H;1-2H3
InChIKeyGGHHLQFMDBIXCS-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.40
Rot. Bonds1

About ethane;5-formylcyclohepta-1,3,6-triene-1-carbonitrile

ethane;5-formylcyclohepta-1,3,6-triene-1-carbonitrile (PubChem CID 142939705) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is ethane;5-formylcyclohepta-1,3,6-triene-1-carbonitrile.

Molecular Properties

Compound Nameethane;5-formylcyclohepta-1,3,6-triene-1-carbonitrile
PubChem CID142939705
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Nameethane;5-formylcyclohepta-1,3,6-triene-1-carbonitrile
SMILESCC.N#CC1=CC=CC(C=O)C=C1
InChIInChI=1S/C9H7NO.C2H6/c10-6-8-2-1-3-9(7-11)5-4-8;1-2/h1-5,7,9H;1-2H3
InChIKeyGGHHLQFMDBIXCS-UHFFFAOYSA-N
XLogP2.40
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.40
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;5-formylcyclohepta-1,3,6-triene-1-carbonitrile?
The IUPAC name of ethane;5-formylcyclohepta-1,3,6-triene-1-carbonitrile (CID 142939705) is ethane;5-formylcyclohepta-1,3,6-triene-1-carbonitrile.
What is the SMILES notation for ethane;5-formylcyclohepta-1,3,6-triene-1-carbonitrile?
The canonical SMILES for ethane;5-formylcyclohepta-1,3,6-triene-1-carbonitrile is CC.N#CC1=CC=CC(C=O)C=C1.
What is the InChIKey of ethane;5-formylcyclohepta-1,3,6-triene-1-carbonitrile?
The InChIKey is GGHHLQFMDBIXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO.C2H6/c10-6-8-2-1-3-9(7-11)5-4-8;1-2/h1-5,7,9H;1-2H3.
What are the key properties of ethane;5-formylcyclohepta-1,3,6-triene-1-carbonitrile?
ethane;5-formylcyclohepta-1,3,6-triene-1-carbonitrile has a molecular weight of 175.23 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-formylcyclohepta-1,3,6-triene-1-carbonitrile is sourced from PubChem (CID 142939705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).