5-imino-1,8,10-trimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile

C12H12N4O2 — CID 4224972

IUPAC5-imino-1,8,10-trimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile
SMILES[H]/N=C1\N=C2OC3(C)OC(C)C2(C#N)C1(C#N)C3C
InChIInChI=1S/C12H12N4O2/c1-6-10(3)17-7(2)12(5-14)9(18-10)16-8(15)11(6,12)4-13/h6-7,15H,1-3H3/b15-8-
InChIKeyCWFULRGXCRZMDM-NVNXTCNLSA-N
MW244.25 g/mol
LogP1.20
Rot. Bonds

About 5-imino-1,8,10-trimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile

5-imino-1,8,10-trimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile (PubChem CID 4224972) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 5-imino-1,8,10-trimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile.

Molecular Properties

Compound Name5-imino-1,8,10-trimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile
PubChem CID4224972
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name5-imino-1,8,10-trimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile
SMILES[H]/N=C1\N=C2OC3(C)OC(C)C2(C#N)C1(C#N)C3C
InChIInChI=1S/C12H12N4O2/c1-6-10(3)17-7(2)12(5-14)9(18-10)16-8(15)11(6,12)4-13/h6-7,15H,1-3H3/b15-8-
InChIKeyCWFULRGXCRZMDM-NVNXTCNLSA-N
XLogP1.20
TPSA102.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.20
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 5-imino-1,8,10-trimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile?
The IUPAC name of 5-imino-1,8,10-trimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile (CID 4224972) is 5-imino-1,8,10-trimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile.
What is the SMILES notation for 5-imino-1,8,10-trimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile?
The canonical SMILES for 5-imino-1,8,10-trimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile is [H]/N=C1\N=C2OC3(C)OC(C)C2(C#N)C1(C#N)C3C.
What is the InChIKey of 5-imino-1,8,10-trimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile?
The InChIKey is CWFULRGXCRZMDM-NVNXTCNLSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-6-10(3)17-7(2)12(5-14)9(18-10)16-8(15)11(6,12)4-13/h6-7,15H,1-3H3/b15-8-.
What are the key properties of 5-imino-1,8,10-trimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile?
5-imino-1,8,10-trimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile has a molecular weight of 244.25 g/mol, XLogP of 1.20, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-1,8,10-trimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile is sourced from PubChem (CID 4224972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).