3,6-dioctoxybenzene-1,2-dicarbonitrile

C24H36N2O2 — CID 4067375

IUPAC3,6-dioctoxybenzene-1,2-dicarbonitrile
SMILESCCCCCCCCOc1ccc(OCCCCCCCC)c(C#N)c1C#N
InChIInChI=1S/C24H36N2O2/c1-3-5-7-9-11-13-17-27-23-15-16-24(22(20-26)21(23)19-25)28-18-14-12-10-8-6-4-2/h15-16H,3-14,17-18H2,1-2H3
InChIKeyGKGPSCRTAALNMD-UHFFFAOYSA-N
MW384.56 g/mol
LogP6.91
Rot. Bonds16

About 3,6-dioctoxybenzene-1,2-dicarbonitrile

3,6-dioctoxybenzene-1,2-dicarbonitrile (PubChem CID 4067375) has the molecular formula C24H36N2O2 and a molecular weight of 384.56 g/mol. Its IUPAC name is 3,6-dioctoxybenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,6-dioctoxybenzene-1,2-dicarbonitrile
PubChem CID4067375
Molecular FormulaC24H36N2O2
Molecular Weight384.56 g/mol
Exact Mass384.28
IUPAC Name3,6-dioctoxybenzene-1,2-dicarbonitrile
SMILESCCCCCCCCOc1ccc(OCCCCCCCC)c(C#N)c1C#N
InChIInChI=1S/C24H36N2O2/c1-3-5-7-9-11-13-17-27-23-15-16-24(22(20-26)21(23)19-25)28-18-14-12-10-8-6-4-2/h15-16H,3-14,17-18H2,1-2H3
InChIKeyGKGPSCRTAALNMD-UHFFFAOYSA-N
XLogP6.91
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,6-dioctoxybenzene-1,2-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(Benzyloxy)Phthalonitrile
CID 15569251
6-methoxy-2H-chromene-3-carbonitrile
CID 42440
2-Ethoxybenzonitrile
CID 576922
2,5-Dimethoxybenzonitrile
CID 79200
3,6-Dibutoxy-1,2-benzenedicarbonitrile
CID 5212614
4-[(E)-3-phenylprop-2-enoxy]benzene-1,2-dicarbonitrile
CID 57340730
2-Allyl-4-methoxy-1-propoxybenzene (4c)
CID 24770788
2-(4-Methoxyphenoxy)benzonitrile
CID 2767824
Benzene, 1,4-dimethoxy-2,3-dimethyl-
CID 148299
4-Pentyloxyphthalonitrile
CID 537786
4-Butoxyphthalonitrile
CID 546656
4-Propoxyphthalonitrile
CID 588896

Frequently Asked Questions

What is the IUPAC name of 3,6-dioctoxybenzene-1,2-dicarbonitrile?
The IUPAC name of 3,6-dioctoxybenzene-1,2-dicarbonitrile (CID 4067375) is 3,6-dioctoxybenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,6-dioctoxybenzene-1,2-dicarbonitrile?
The canonical SMILES for 3,6-dioctoxybenzene-1,2-dicarbonitrile is CCCCCCCCOc1ccc(OCCCCCCCC)c(C#N)c1C#N.
What is the InChIKey of 3,6-dioctoxybenzene-1,2-dicarbonitrile?
The InChIKey is GKGPSCRTAALNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O2/c1-3-5-7-9-11-13-17-27-23-15-16-24(22(20-26)21(23)19-25)28-18-14-12-10-8-6-4-2/h15-16H,3-14,17-18H2,1-2H3.
What are the key properties of 3,6-dioctoxybenzene-1,2-dicarbonitrile?
3,6-dioctoxybenzene-1,2-dicarbonitrile has a molecular weight of 384.56 g/mol, XLogP of 6.91, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dioctoxybenzene-1,2-dicarbonitrile is sourced from PubChem (CID 4067375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).