9-benzyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile

C20H18N4O2 — CID 4213941

IUPAC9-benzyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
SMILES[H]/N=C1\OC23CCCCC2C(C#N)(C#N)C1(C#N)C(Cc1ccccc1)O3
InChIInChI=1S/C20H18N4O2/c21-11-18(12-22)15-8-4-5-9-20(15)25-16(10-14-6-2-1-3-7-14)19(18,13-23)17(24)26-20/h1-3,6-7,15-16,24H,4-5,8-10H2/b24-17-
InChIKeyMCBJDBNHNDAUID-ULJHMMPZSA-N
MW346.39 g/mol
LogP3.07
Rot. Bonds2

About 9-benzyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile

9-benzyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile (PubChem CID 4213941) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 9-benzyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile.

Molecular Properties

Compound Name9-benzyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
PubChem CID4213941
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name9-benzyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
SMILES[H]/N=C1\OC23CCCCC2C(C#N)(C#N)C1(C#N)C(Cc1ccccc1)O3
InChIInChI=1S/C20H18N4O2/c21-11-18(12-22)15-8-4-5-9-20(15)25-16(10-14-6-2-1-3-7-14)19(18,13-23)17(24)26-20/h1-3,6-7,15-16,24H,4-5,8-10H2/b24-17-
InChIKeyMCBJDBNHNDAUID-ULJHMMPZSA-N
XLogP3.07
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.07
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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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The IUPAC name of 9-benzyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile (CID 4213941) is 9-benzyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile.
What is the SMILES notation for 9-benzyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The canonical SMILES for 9-benzyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile is [H]/N=C1\OC23CCCCC2C(C#N)(C#N)C1(C#N)C(Cc1ccccc1)O3.
What is the InChIKey of 9-benzyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The InChIKey is MCBJDBNHNDAUID-ULJHMMPZSA-N. The full InChI is InChI=1S/C20H18N4O2/c21-11-18(12-22)15-8-4-5-9-20(15)25-16(10-14-6-2-1-3-7-14)19(18,13-23)17(24)26-20/h1-3,6-7,15-16,24H,4-5,8-10H2/b24-17-.
What are the key properties of 9-benzyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
9-benzyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile has a molecular weight of 346.39 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile is sourced from PubChem (CID 4213941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).