8-imino-12-propan-2-yl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile

C16H18N4O2 — CID 3881085

IUPAC8-imino-12-propan-2-yl-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(C(C)C)O4
InChIInChI=1S/C16H18N4O2/c1-9(2)11-15(8-18)13-20-12(19)14(15,7-17)10-5-3-4-6-16(10,21-11)22-13/h9-11,19H,3-6H2,1-2H3/b19-12-
InChIKeyCVNJOVVZTFECBN-UNOMPAQXSA-N
MW298.35 g/mol
LogP2.37
Rot. Bonds1

About 8-imino-12-propan-2-yl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile

8-imino-12-propan-2-yl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile (PubChem CID 3881085) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 8-imino-12-propan-2-yl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile.

Molecular Properties

Compound Name8-imino-12-propan-2-yl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile
PubChem CID3881085
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name8-imino-12-propan-2-yl-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(C(C)C)O4
InChIInChI=1S/C16H18N4O2/c1-9(2)11-15(8-18)13-20-12(19)14(15,7-17)10-5-3-4-6-16(10,21-11)22-13/h9-11,19H,3-6H2,1-2H3/b19-12-
InChIKeyCVNJOVVZTFECBN-UNOMPAQXSA-N
XLogP2.37
TPSA102.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-imino-12-propan-2-yl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile?
The IUPAC name of 8-imino-12-propan-2-yl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile (CID 3881085) is 8-imino-12-propan-2-yl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile.
What is the SMILES notation for 8-imino-12-propan-2-yl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile?
The canonical SMILES for 8-imino-12-propan-2-yl-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(C(C)C)O4.
What is the InChIKey of 8-imino-12-propan-2-yl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile?
The InChIKey is CVNJOVVZTFECBN-UNOMPAQXSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-9(2)11-15(8-18)13-20-12(19)14(15,7-17)10-5-3-4-6-16(10,21-11)22-13/h9-11,19H,3-6H2,1-2H3/b19-12-.
What are the key properties of 8-imino-12-propan-2-yl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile?
8-imino-12-propan-2-yl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile has a molecular weight of 298.35 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-imino-12-propan-2-yl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile is sourced from PubChem (CID 3881085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).