12-ethyl-8-imino-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile

C15H16N4O2 — CID 4001363

IUPAC12-ethyl-8-imino-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile
SMILES[H]/N=C1\N=C2OC34CCCCC3C1(C#N)C2(C#N)C(CC)O4
InChIInChI=1S/C15H16N4O2/c1-2-10-14(8-17)12-19-11(18)13(14,7-16)9-5-3-4-6-15(9,20-10)21-12/h9-10,18H,2-6H2,1H3/b18-11-
InChIKeyNQFQUTKCGQQFCB-WQRHYEAKSA-N
MW284.32 g/mol
LogP2.12
Rot. Bonds1

About 12-ethyl-8-imino-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile

12-ethyl-8-imino-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile (PubChem CID 4001363) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 12-ethyl-8-imino-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile.

Molecular Properties

Compound Name12-ethyl-8-imino-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile
PubChem CID4001363
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name12-ethyl-8-imino-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile
SMILES[H]/N=C1\N=C2OC34CCCCC3C1(C#N)C2(C#N)C(CC)O4
InChIInChI=1S/C15H16N4O2/c1-2-10-14(8-17)12-19-11(18)13(14,7-16)9-5-3-4-6-15(9,20-10)21-12/h9-10,18H,2-6H2,1H3/b18-11-
InChIKeyNQFQUTKCGQQFCB-WQRHYEAKSA-N
XLogP2.12
TPSA102.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 12-ethyl-8-imino-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-ethyl-8-imino-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile?
The IUPAC name of 12-ethyl-8-imino-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile (CID 4001363) is 12-ethyl-8-imino-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile.
What is the SMILES notation for 12-ethyl-8-imino-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile?
The canonical SMILES for 12-ethyl-8-imino-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile is [H]/N=C1\N=C2OC34CCCCC3C1(C#N)C2(C#N)C(CC)O4.
What is the InChIKey of 12-ethyl-8-imino-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile?
The InChIKey is NQFQUTKCGQQFCB-WQRHYEAKSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-2-10-14(8-17)12-19-11(18)13(14,7-16)9-5-3-4-6-15(9,20-10)21-12/h9-10,18H,2-6H2,1H3/b18-11-.
What are the key properties of 12-ethyl-8-imino-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile?
12-ethyl-8-imino-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile has a molecular weight of 284.32 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-8-imino-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile is sourced from PubChem (CID 4001363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).