2-(2,4-dimethoxycyclohepta-2,4,6-trien-1-ylidene)propanedinitrile

C12H10N2O2 — CID 102239391

IUPAC2-(2,4-dimethoxycyclohepta-2,4,6-trien-1-ylidene)propanedinitrile
SMILESCOC1=CC=CC(=C(C#N)C#N)C(OC)=C1
InChIInChI=1S/C12H10N2O2/c1-15-10-4-3-5-11(9(7-13)8-14)12(6-10)16-2/h3-6H,1-2H3
InChIKeyBQKWDQJRFYYIBW-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.96
Rot. Bonds2

About 2-(2,4-dimethoxycyclohepta-2,4,6-trien-1-ylidene)propanedinitrile

2-(2,4-dimethoxycyclohepta-2,4,6-trien-1-ylidene)propanedinitrile (PubChem CID 102239391) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-(2,4-dimethoxycyclohepta-2,4,6-trien-1-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2,4-dimethoxycyclohepta-2,4,6-trien-1-ylidene)propanedinitrile
PubChem CID102239391
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name2-(2,4-dimethoxycyclohepta-2,4,6-trien-1-ylidene)propanedinitrile
SMILESCOC1=CC=CC(=C(C#N)C#N)C(OC)=C1
InChIInChI=1S/C12H10N2O2/c1-15-10-4-3-5-11(9(7-13)8-14)12(6-10)16-2/h3-6H,1-2H3
InChIKeyBQKWDQJRFYYIBW-UHFFFAOYSA-N
XLogP1.96
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxycyclohepta-2,4,6-trien-1-ylidene)propanedinitrile?
The IUPAC name of 2-(2,4-dimethoxycyclohepta-2,4,6-trien-1-ylidene)propanedinitrile (CID 102239391) is 2-(2,4-dimethoxycyclohepta-2,4,6-trien-1-ylidene)propanedinitrile.
What is the SMILES notation for 2-(2,4-dimethoxycyclohepta-2,4,6-trien-1-ylidene)propanedinitrile?
The canonical SMILES for 2-(2,4-dimethoxycyclohepta-2,4,6-trien-1-ylidene)propanedinitrile is COC1=CC=CC(=C(C#N)C#N)C(OC)=C1.
What is the InChIKey of 2-(2,4-dimethoxycyclohepta-2,4,6-trien-1-ylidene)propanedinitrile?
The InChIKey is BQKWDQJRFYYIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c1-15-10-4-3-5-11(9(7-13)8-14)12(6-10)16-2/h3-6H,1-2H3.
What are the key properties of 2-(2,4-dimethoxycyclohepta-2,4,6-trien-1-ylidene)propanedinitrile?
2-(2,4-dimethoxycyclohepta-2,4,6-trien-1-ylidene)propanedinitrile has a molecular weight of 214.22 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxycyclohepta-2,4,6-trien-1-ylidene)propanedinitrile is sourced from PubChem (CID 102239391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).