3-formylcyclohepta-1,3,5-triene-1-carbonitrile

C9H7NO — CID 166959822

IUPAC3-formylcyclohepta-1,3,5-triene-1-carbonitrile
SMILESN#CC1=CC(C=O)=CC=CC1
InChIInChI=1S/C9H7NO/c10-6-8-3-1-2-4-9(5-8)7-11/h1-2,4-5,7H,3H2
InChIKeyVFMGDAVGFKFTTD-UHFFFAOYSA-N
MW145.16 g/mol
LogP1.52
Rot. Bonds1

About 3-formylcyclohepta-1,3,5-triene-1-carbonitrile

3-formylcyclohepta-1,3,5-triene-1-carbonitrile (PubChem CID 166959822) has the molecular formula C9H7NO and a molecular weight of 145.16 g/mol. Its IUPAC name is 3-formylcyclohepta-1,3,5-triene-1-carbonitrile.

Molecular Properties

Compound Name3-formylcyclohepta-1,3,5-triene-1-carbonitrile
PubChem CID166959822
Molecular FormulaC9H7NO
Molecular Weight145.16 g/mol
Exact Mass145.05
IUPAC Name3-formylcyclohepta-1,3,5-triene-1-carbonitrile
SMILESN#CC1=CC(C=O)=CC=CC1
InChIInChI=1S/C9H7NO/c10-6-8-3-1-2-4-9(5-8)7-11/h1-2,4-5,7H,3H2
InChIKeyVFMGDAVGFKFTTD-UHFFFAOYSA-N
XLogP1.52
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 51.52
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 3-formylcyclohepta-1,3,5-triene-1-carbonitrile?
The IUPAC name of 3-formylcyclohepta-1,3,5-triene-1-carbonitrile (CID 166959822) is 3-formylcyclohepta-1,3,5-triene-1-carbonitrile.
What is the SMILES notation for 3-formylcyclohepta-1,3,5-triene-1-carbonitrile?
The canonical SMILES for 3-formylcyclohepta-1,3,5-triene-1-carbonitrile is N#CC1=CC(C=O)=CC=CC1.
What is the InChIKey of 3-formylcyclohepta-1,3,5-triene-1-carbonitrile?
The InChIKey is VFMGDAVGFKFTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO/c10-6-8-3-1-2-4-9(5-8)7-11/h1-2,4-5,7H,3H2.
What are the key properties of 3-formylcyclohepta-1,3,5-triene-1-carbonitrile?
3-formylcyclohepta-1,3,5-triene-1-carbonitrile has a molecular weight of 145.16 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formylcyclohepta-1,3,5-triene-1-carbonitrile is sourced from PubChem (CID 166959822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).