9-imino-12-pyridin-3-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile

C18H15N5O2 — CID 3481788

IUPAC9-imino-12-pyridin-3-yl-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(c1cccnc1)O3
InChIInChI=1S/C18H15N5O2/c19-9-16(10-20)13-5-1-2-6-18(13)24-14(12-4-3-7-23-8-12)17(16,11-21)15(22)25-18/h3-4,7-8,13-14,22H,1-2,5-6H2/b22-15-
InChIKeyUTGGKOZCMLMNPO-JCMHNJIXSA-N
MW333.35 g/mol
LogP2.59
Rot. Bonds1

About 9-imino-12-pyridin-3-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile

9-imino-12-pyridin-3-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile (PubChem CID 3481788) has the molecular formula C18H15N5O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 9-imino-12-pyridin-3-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile.

Molecular Properties

Compound Name9-imino-12-pyridin-3-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
PubChem CID3481788
Molecular FormulaC18H15N5O2
Molecular Weight333.35 g/mol
Exact Mass333.12
IUPAC Name9-imino-12-pyridin-3-yl-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(c1cccnc1)O3
InChIInChI=1S/C18H15N5O2/c19-9-16(10-20)13-5-1-2-6-18(13)24-14(12-4-3-7-23-8-12)17(16,11-21)15(22)25-18/h3-4,7-8,13-14,22H,1-2,5-6H2/b22-15-
InChIKeyUTGGKOZCMLMNPO-JCMHNJIXSA-N
XLogP2.59
TPSA126.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-imino-12-pyridin-3-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The IUPAC name of 9-imino-12-pyridin-3-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile (CID 3481788) is 9-imino-12-pyridin-3-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile.
What is the SMILES notation for 9-imino-12-pyridin-3-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The canonical SMILES for 9-imino-12-pyridin-3-yl-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(c1cccnc1)O3.
What is the InChIKey of 9-imino-12-pyridin-3-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The InChIKey is UTGGKOZCMLMNPO-JCMHNJIXSA-N. The full InChI is InChI=1S/C18H15N5O2/c19-9-16(10-20)13-5-1-2-6-18(13)24-14(12-4-3-7-23-8-12)17(16,11-21)15(22)25-18/h3-4,7-8,13-14,22H,1-2,5-6H2/b22-15-.
What are the key properties of 9-imino-12-pyridin-3-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
9-imino-12-pyridin-3-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile has a molecular weight of 333.35 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-imino-12-pyridin-3-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile is sourced from PubChem (CID 3481788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).