2-(3,3-dipropoxyprop-2-enylidene)propanedinitrile

C12H16N2O2 — CID 13046612

IUPAC2-(3,3-dipropoxyprop-2-enylidene)propanedinitrile
SMILESCCCOC(=CC=C(C#N)C#N)OCCC
InChIInChI=1S/C12H16N2O2/c1-3-7-15-12(16-8-4-2)6-5-11(9-13)10-14/h5-6H,3-4,7-8H2,1-2H3
InChIKeyZSQROGYRHYAQRU-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.65
Rot. Bonds7

About 2-(3,3-dipropoxyprop-2-enylidene)propanedinitrile

2-(3,3-dipropoxyprop-2-enylidene)propanedinitrile (PubChem CID 13046612) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-(3,3-dipropoxyprop-2-enylidene)propanedinitrile.

Molecular Properties

Compound Name2-(3,3-dipropoxyprop-2-enylidene)propanedinitrile
PubChem CID13046612
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2-(3,3-dipropoxyprop-2-enylidene)propanedinitrile
SMILESCCCOC(=CC=C(C#N)C#N)OCCC
InChIInChI=1S/C12H16N2O2/c1-3-7-15-12(16-8-4-2)6-5-11(9-13)10-14/h5-6H,3-4,7-8H2,1-2H3
InChIKeyZSQROGYRHYAQRU-UHFFFAOYSA-N
XLogP2.65
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxybut-2-enylidene)propanedinitrile
CID 71439504
(E)-3-amino-2-cyano-3-propoxyprop-2-enethioamide
CID 21396812
propyl 4-(2,2-dicyanoethenylamino)benzoate
CID 17134916
1-(1,2,2-tripropoxyethenoxy)propane
CID 12561622
2-(3-aminohexa-2,5-dienylidene)propanedinitrile
CID 173359820
propyl 2-amino-2-cyanoacetate
CID 139798964
2-cyano-3-propoxyprop-2-enamide
CID 162352552
propyl acetate;hydrate
CID 122690555
[(E)-2-cyano-2-propoxyethenyl] 2,2-dimethylcyclopropane-1-carboxylate
CID 154464072
diethyl 2-(2,2-dicyanoethenylamino)propanedioate
CID 46506557
propanoic acid;propyl 2-cyanoprop-2-enoate
CID 174742074
2-[(2Z)-3,7-dimethylocta-2,6-dienylidene]propanedinitrile
CID 21159982

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dipropoxyprop-2-enylidene)propanedinitrile?
The IUPAC name of 2-(3,3-dipropoxyprop-2-enylidene)propanedinitrile (CID 13046612) is 2-(3,3-dipropoxyprop-2-enylidene)propanedinitrile.
What is the SMILES notation for 2-(3,3-dipropoxyprop-2-enylidene)propanedinitrile?
The canonical SMILES for 2-(3,3-dipropoxyprop-2-enylidene)propanedinitrile is CCCOC(=CC=C(C#N)C#N)OCCC.
What is the InChIKey of 2-(3,3-dipropoxyprop-2-enylidene)propanedinitrile?
The InChIKey is ZSQROGYRHYAQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-3-7-15-12(16-8-4-2)6-5-11(9-13)10-14/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of 2-(3,3-dipropoxyprop-2-enylidene)propanedinitrile?
2-(3,3-dipropoxyprop-2-enylidene)propanedinitrile has a molecular weight of 220.27 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dipropoxyprop-2-enylidene)propanedinitrile is sourced from PubChem (CID 13046612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).