(1R,6S,7R,11S,12S)-8-imino-12-methyl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile

C14H14N4O2 — CID 98320083

IUPAC(1R,6S,7R,11S,12S)-8-imino-12-methyl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile
SMILES[H]/N=C1\N=C2O[C@]34CCCC[C@H]3[C@]1(C#N)[C@]2(C#N)[C@H](C)O4
InChIInChI=1S/C14H14N4O2/c1-8-12(6-15)11-18-10(17)13(12,7-16)9-4-2-3-5-14(9,19-8)20-11/h8-9,17H,2-5H2,1H3/b17-10-/t8-,9-,12+,13-,14+/m0/s1
InChIKeyVBDWMGGEXKKEPA-GYTHNEOESA-N
MW270.29 g/mol
LogP1.73
Rot. Bonds

About (1R,6S,7R,11S,12S)-8-imino-12-methyl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile

(1R,6S,7R,11S,12S)-8-imino-12-methyl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile (PubChem CID 98320083) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is (1R,6S,7R,11S,12S)-8-imino-12-methyl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile.

Molecular Properties

Compound Name(1R,6S,7R,11S,12S)-8-imino-12-methyl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile
PubChem CID98320083
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name(1R,6S,7R,11S,12S)-8-imino-12-methyl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile
SMILES[H]/N=C1\N=C2O[C@]34CCCC[C@H]3[C@]1(C#N)[C@]2(C#N)[C@H](C)O4
InChIInChI=1S/C14H14N4O2/c1-8-12(6-15)11-18-10(17)13(12,7-16)9-4-2-3-5-14(9,19-8)20-11/h8-9,17H,2-5H2,1H3/b17-10-/t8-,9-,12+,13-,14+/m0/s1
InChIKeyVBDWMGGEXKKEPA-GYTHNEOESA-N
XLogP1.73
TPSA102.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.73
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 (1R,6S,7R,11S,12S)-8-imino-12-methyl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile?
The IUPAC name of (1R,6S,7R,11S,12S)-8-imino-12-methyl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile (CID 98320083) is (1R,6S,7R,11S,12S)-8-imino-12-methyl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile.
What is the SMILES notation for (1R,6S,7R,11S,12S)-8-imino-12-methyl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile?
The canonical SMILES for (1R,6S,7R,11S,12S)-8-imino-12-methyl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile is [H]/N=C1\N=C2O[C@]34CCCC[C@H]3[C@]1(C#N)[C@]2(C#N)[C@H](C)O4.
What is the InChIKey of (1R,6S,7R,11S,12S)-8-imino-12-methyl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile?
The InChIKey is VBDWMGGEXKKEPA-GYTHNEOESA-N. The full InChI is InChI=1S/C14H14N4O2/c1-8-12(6-15)11-18-10(17)13(12,7-16)9-4-2-3-5-14(9,19-8)20-11/h8-9,17H,2-5H2,1H3/b17-10-/t8-,9-,12+,13-,14+/m0/s1.
What are the key properties of (1R,6S,7R,11S,12S)-8-imino-12-methyl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile?
(1R,6S,7R,11S,12S)-8-imino-12-methyl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile has a molecular weight of 270.29 g/mol, XLogP of 1.73, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7R,11S,12S)-8-imino-12-methyl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile is sourced from PubChem (CID 98320083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).