3-ethynyl-6-oxocyclohexa-1,4-diene-1,3-dicarbonitrile

C10H4N2O — CID 130031932

IUPAC3-ethynyl-6-oxocyclohexa-1,4-diene-1,3-dicarbonitrile
SMILESC#CC1(C#N)C=CC(=O)C(C#N)=C1
InChIInChI=1S/C10H4N2O/c1-2-10(7-12)4-3-9(13)8(5-10)6-11/h1,3-5H
InChIKeyRFRNNSHLUJUBDN-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.72
Rot. Bonds

About 3-ethynyl-6-oxocyclohexa-1,4-diene-1,3-dicarbonitrile

3-ethynyl-6-oxocyclohexa-1,4-diene-1,3-dicarbonitrile (PubChem CID 130031932) has the molecular formula C10H4N2O and a molecular weight of 168.15 g/mol. Its IUPAC name is 3-ethynyl-6-oxocyclohexa-1,4-diene-1,3-dicarbonitrile.

Molecular Properties

Compound Name3-ethynyl-6-oxocyclohexa-1,4-diene-1,3-dicarbonitrile
PubChem CID130031932
Molecular FormulaC10H4N2O
Molecular Weight168.15 g/mol
Exact Mass168.03
IUPAC Name3-ethynyl-6-oxocyclohexa-1,4-diene-1,3-dicarbonitrile
SMILESC#CC1(C#N)C=CC(=O)C(C#N)=C1
InChIInChI=1S/C10H4N2O/c1-2-10(7-12)4-3-9(13)8(5-10)6-11/h1,3-5H
InChIKeyRFRNNSHLUJUBDN-UHFFFAOYSA-N
XLogP0.72
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-6-oxocyclohexa-1,4-diene-1,3-dicarbonitrile?
The IUPAC name of 3-ethynyl-6-oxocyclohexa-1,4-diene-1,3-dicarbonitrile (CID 130031932) is 3-ethynyl-6-oxocyclohexa-1,4-diene-1,3-dicarbonitrile.
What is the SMILES notation for 3-ethynyl-6-oxocyclohexa-1,4-diene-1,3-dicarbonitrile?
The canonical SMILES for 3-ethynyl-6-oxocyclohexa-1,4-diene-1,3-dicarbonitrile is C#CC1(C#N)C=CC(=O)C(C#N)=C1.
What is the InChIKey of 3-ethynyl-6-oxocyclohexa-1,4-diene-1,3-dicarbonitrile?
The InChIKey is RFRNNSHLUJUBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4N2O/c1-2-10(7-12)4-3-9(13)8(5-10)6-11/h1,3-5H.
What are the key properties of 3-ethynyl-6-oxocyclohexa-1,4-diene-1,3-dicarbonitrile?
3-ethynyl-6-oxocyclohexa-1,4-diene-1,3-dicarbonitrile has a molecular weight of 168.15 g/mol, XLogP of 0.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-6-oxocyclohexa-1,4-diene-1,3-dicarbonitrile is sourced from PubChem (CID 130031932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).