4-formylcyclohexa-1,3-diene-1-carbonitrile

C8H7NO — CID 90153281

IUPAC4-formylcyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=CC=C(C=O)CC1
InChIInChI=1S/C8H7NO/c9-5-7-1-3-8(6-10)4-2-7/h1,3,6H,2,4H2
InChIKeySZVRDWHMBNOBIE-UHFFFAOYSA-N
MW133.15 g/mol
LogP1.36
Rot. Bonds1

About 4-formylcyclohexa-1,3-diene-1-carbonitrile

4-formylcyclohexa-1,3-diene-1-carbonitrile (PubChem CID 90153281) has the molecular formula C8H7NO and a molecular weight of 133.15 g/mol. Its IUPAC name is 4-formylcyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name4-formylcyclohexa-1,3-diene-1-carbonitrile
PubChem CID90153281
Molecular FormulaC8H7NO
Molecular Weight133.15 g/mol
Exact Mass133.05
IUPAC Name4-formylcyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=CC=C(C=O)CC1
InChIInChI=1S/C8H7NO/c9-5-7-1-3-8(6-10)4-2-7/h1,3,6H,2,4H2
InChIKeySZVRDWHMBNOBIE-UHFFFAOYSA-N
XLogP1.36
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 51.36
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 4-formylcyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 4-formylcyclohexa-1,3-diene-1-carbonitrile (CID 90153281) is 4-formylcyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 4-formylcyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 4-formylcyclohexa-1,3-diene-1-carbonitrile is N#CC1=CC=C(C=O)CC1.
What is the InChIKey of 4-formylcyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is SZVRDWHMBNOBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO/c9-5-7-1-3-8(6-10)4-2-7/h1,3,6H,2,4H2.
What are the key properties of 4-formylcyclohexa-1,3-diene-1-carbonitrile?
4-formylcyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 133.15 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formylcyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 90153281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).