9-(2,4-dimethylphenyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile

C24H26N4O2 — CID 3421186

IUPAC9-(2,4-dimethylphenyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
SMILES[H]/N=C1/OC23CCC(CCC)CC2C1(C#N)C(C#N)(C#N)C(c1ccc(C)cc1C)O3
InChIInChI=1S/C24H26N4O2/c1-4-5-17-8-9-24-19(11-17)23(14-27,21(28)30-24)22(12-25,13-26)20(29-24)18-7-6-15(2)10-16(18)3/h6-7,10,17,19-20,28H,4-5,8-9,11H2,1-3H3/b28-21+
InChIKeyDOQMUKLGMXGGBA-SGWCAAJKSA-N
MW402.50 g/mol
LogP4.84
Rot. Bonds3

About 9-(2,4-dimethylphenyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile

9-(2,4-dimethylphenyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (PubChem CID 3421186) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 9-(2,4-dimethylphenyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.

Molecular Properties

Compound Name9-(2,4-dimethylphenyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
PubChem CID3421186
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name9-(2,4-dimethylphenyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
SMILES[H]/N=C1/OC23CCC(CCC)CC2C1(C#N)C(C#N)(C#N)C(c1ccc(C)cc1C)O3
InChIInChI=1S/C24H26N4O2/c1-4-5-17-8-9-24-19(11-17)23(14-27,21(28)30-24)22(12-25,13-26)20(29-24)18-7-6-15(2)10-16(18)3/h6-7,10,17,19-20,28H,4-5,8-9,11H2,1-3H3/b28-21+
InChIKeyDOQMUKLGMXGGBA-SGWCAAJKSA-N
XLogP4.84
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

12-imino-4-propyl-9-[2-(trifluoromethyl)phenyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3421183
9-(4-bromo-2-fluorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3417658
9-(2-bicyclo[2.2.1]hept-5-enyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3422935
9-(3-chlorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3415893
4-ethyl-9-(4-ethylphenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3417119
12-imino-4-methyl-9-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3411718
(1R,4R,6R,7S,9R)-12-imino-4-methyl-9-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124839955
4-ethyl-12-imino-9-[4-(trifluoromethoxy)phenyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3417647
12-imino-4-methyl-9-[2-(trifluoromethyl)phenyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3413643
9-(5-bromothiophen-2-yl)-12-imino-4-methyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3414853
12-imino-4-methyl-9-[3-(trifluoromethyl)phenyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3413642
12-imino-4-methyl-9-(4-octoxyphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3413025

Frequently Asked Questions

What is the IUPAC name of 9-(2,4-dimethylphenyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The IUPAC name of 9-(2,4-dimethylphenyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (CID 3421186) is 9-(2,4-dimethylphenyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.
What is the SMILES notation for 9-(2,4-dimethylphenyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The canonical SMILES for 9-(2,4-dimethylphenyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile is [H]/N=C1/OC23CCC(CCC)CC2C1(C#N)C(C#N)(C#N)C(c1ccc(C)cc1C)O3.
What is the InChIKey of 9-(2,4-dimethylphenyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The InChIKey is DOQMUKLGMXGGBA-SGWCAAJKSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-4-5-17-8-9-24-19(11-17)23(14-27,21(28)30-24)22(12-25,13-26)20(29-24)18-7-6-15(2)10-16(18)3/h6-7,10,17,19-20,28H,4-5,8-9,11H2,1-3H3/b28-21+.
What are the key properties of 9-(2,4-dimethylphenyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
9-(2,4-dimethylphenyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile has a molecular weight of 402.50 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,4-dimethylphenyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile is sourced from PubChem (CID 3421186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).