5-formylcyclohexa-1,5-diene-1,3-dicarbonitrile

C9H6N2O — CID 91032240

IUPAC5-formylcyclohexa-1,5-diene-1,3-dicarbonitrile
SMILESN#CC1=CC(C#N)CC(C=O)=C1
InChIInChI=1S/C9H6N2O/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-2,6,8H,3H2
InChIKeyBNZJRRTVOSYHND-UHFFFAOYSA-N
MW158.16 g/mol
LogP1.11
Rot. Bonds1

About 5-formylcyclohexa-1,5-diene-1,3-dicarbonitrile

5-formylcyclohexa-1,5-diene-1,3-dicarbonitrile (PubChem CID 91032240) has the molecular formula C9H6N2O and a molecular weight of 158.16 g/mol. Its IUPAC name is 5-formylcyclohexa-1,5-diene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-formylcyclohexa-1,5-diene-1,3-dicarbonitrile
PubChem CID91032240
Molecular FormulaC9H6N2O
Molecular Weight158.16 g/mol
Exact Mass158.05
IUPAC Name5-formylcyclohexa-1,5-diene-1,3-dicarbonitrile
SMILESN#CC1=CC(C#N)CC(C=O)=C1
InChIInChI=1S/C9H6N2O/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-2,6,8H,3H2
InChIKeyBNZJRRTVOSYHND-UHFFFAOYSA-N
XLogP1.11
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-formylcyclohexa-1,5-diene-1,3-dicarbonitrile?
The IUPAC name of 5-formylcyclohexa-1,5-diene-1,3-dicarbonitrile (CID 91032240) is 5-formylcyclohexa-1,5-diene-1,3-dicarbonitrile.
What is the SMILES notation for 5-formylcyclohexa-1,5-diene-1,3-dicarbonitrile?
The canonical SMILES for 5-formylcyclohexa-1,5-diene-1,3-dicarbonitrile is N#CC1=CC(C#N)CC(C=O)=C1.
What is the InChIKey of 5-formylcyclohexa-1,5-diene-1,3-dicarbonitrile?
The InChIKey is BNZJRRTVOSYHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-2,6,8H,3H2.
What are the key properties of 5-formylcyclohexa-1,5-diene-1,3-dicarbonitrile?
5-formylcyclohexa-1,5-diene-1,3-dicarbonitrile has a molecular weight of 158.16 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formylcyclohexa-1,5-diene-1,3-dicarbonitrile is sourced from PubChem (CID 91032240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).