1,3-dicyanocyclohex-2-en-1-olate

C8H7N2O- — CID 164668829

IUPAC1,3-dicyanocyclohex-2-en-1-olate
SMILESN#CC1=CC([O-])(C#N)CCC1
InChIInChI=1S/C8H7N2O/c9-5-7-2-1-3-8(11,4-7)6-10/h4H,1-3H2/q-1
InChIKeyVSBOOUDXMAOQEN-UHFFFAOYSA-N
MW147.16 g/mol
LogP0.24
Rot. Bonds

About 1,3-dicyanocyclohex-2-en-1-olate

1,3-dicyanocyclohex-2-en-1-olate (PubChem CID 164668829) has the molecular formula C8H7N2O- and a molecular weight of 147.16 g/mol. Its IUPAC name is 1,3-dicyanocyclohex-2-en-1-olate.

Molecular Properties

Compound Name1,3-dicyanocyclohex-2-en-1-olate
PubChem CID164668829
Molecular FormulaC8H7N2O-
Molecular Weight147.16 g/mol
Exact Mass147.06
IUPAC Name1,3-dicyanocyclohex-2-en-1-olate
SMILESN#CC1=CC([O-])(C#N)CCC1
InChIInChI=1S/C8H7N2O/c9-5-7-2-1-3-8(11,4-7)6-10/h4H,1-3H2/q-1
InChIKeyVSBOOUDXMAOQEN-UHFFFAOYSA-N
XLogP0.24
TPSA70.64 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.16
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Hydroxy-3-methylcyclohexene-1-carbonitrile
CID 11309541
(3R)-3-hydroxy-3-methylcyclohexene-1-carbonitrile
CID 12128690
(3S)-3-hydroxy-3-methylcyclohexene-1-carbonitrile
CID 101196365
3-Hydroxycyclohexene-1,3-dicarbonitrile
CID 164668830

Frequently Asked Questions

What is the IUPAC name of 1,3-dicyanocyclohex-2-en-1-olate?
The IUPAC name of 1,3-dicyanocyclohex-2-en-1-olate (CID 164668829) is 1,3-dicyanocyclohex-2-en-1-olate.
What is the SMILES notation for 1,3-dicyanocyclohex-2-en-1-olate?
The canonical SMILES for 1,3-dicyanocyclohex-2-en-1-olate is N#CC1=CC([O-])(C#N)CCC1.
What is the InChIKey of 1,3-dicyanocyclohex-2-en-1-olate?
The InChIKey is VSBOOUDXMAOQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N2O/c9-5-7-2-1-3-8(11,4-7)6-10/h4H,1-3H2/q-1.
What are the key properties of 1,3-dicyanocyclohex-2-en-1-olate?
1,3-dicyanocyclohex-2-en-1-olate has a molecular weight of 147.16 g/mol, XLogP of 0.24, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyanocyclohex-2-en-1-olate is sourced from PubChem (CID 164668829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).