11-(furan-2-yl)-14-imino-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile

C19H18N4O3 — CID 3407699

IUPAC11-(furan-2-yl)-14-imino-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile
SMILES[H]/N=C1/OC23CCCCCCC2C1(C#N)C(C#N)(C#N)C(c1ccco1)O3
InChIInChI=1S/C19H18N4O3/c20-10-17(11-21)15(13-6-5-9-24-13)25-19-8-4-2-1-3-7-14(19)18(17,12-22)16(23)26-19/h5-6,9,14-15,23H,1-4,7-8H2/b23-16+
InChIKeyMGANUFNKYRPBSW-XQNSMLJCSA-N
MW350.38 g/mol
LogP3.57
Rot. Bonds1

About 11-(furan-2-yl)-14-imino-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile

11-(furan-2-yl)-14-imino-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile (PubChem CID 3407699) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 11-(furan-2-yl)-14-imino-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile.

Molecular Properties

Compound Name11-(furan-2-yl)-14-imino-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile
PubChem CID3407699
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name11-(furan-2-yl)-14-imino-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile
SMILES[H]/N=C1/OC23CCCCCCC2C1(C#N)C(C#N)(C#N)C(c1ccco1)O3
InChIInChI=1S/C19H18N4O3/c20-10-17(11-21)15(13-6-5-9-24-13)25-19-8-4-2-1-3-7-14(19)18(17,12-22)16(23)26-19/h5-6,9,14-15,23H,1-4,7-8H2/b23-16+
InChIKeyMGANUFNKYRPBSW-XQNSMLJCSA-N
XLogP3.57
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.57
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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Related Compounds

15-(furan-2-yl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3411185
(1R,6R,8S,9R)-9-(furan-2-yl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 124579823
(1R,6S,7R,9S)-12-imino-9-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124535996
13-imino-10-thiophen-2-yl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 3403808
(1R,7R,8R,10R)-13-imino-10-pyridin-2-yl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 100819092
12-imino-9-(2,3,4,5,6-pentafluorophenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3390768
(1R,7S,8R,10R)-10-(4-bromophenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 124773286
14-imino-11-pyridin-4-yl-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile
CID 3404885
(1R,6S,7R,9R)-12-imino-9-thiophen-2-yl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124648239
(1R,6R,7R,9S)-12-imino-9-thiophen-2-yl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124774843
10-(3-fluorophenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 3365629
(1R,6R,7R,9R)-9-(4-bromophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 98365587

Frequently Asked Questions

What is the IUPAC name of 11-(furan-2-yl)-14-imino-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile?
The IUPAC name of 11-(furan-2-yl)-14-imino-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile (CID 3407699) is 11-(furan-2-yl)-14-imino-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile.
What is the SMILES notation for 11-(furan-2-yl)-14-imino-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile?
The canonical SMILES for 11-(furan-2-yl)-14-imino-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile is [H]/N=C1/OC23CCCCCCC2C1(C#N)C(C#N)(C#N)C(c1ccco1)O3.
What is the InChIKey of 11-(furan-2-yl)-14-imino-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile?
The InChIKey is MGANUFNKYRPBSW-XQNSMLJCSA-N. The full InChI is InChI=1S/C19H18N4O3/c20-10-17(11-21)15(13-6-5-9-24-13)25-19-8-4-2-1-3-7-14(19)18(17,12-22)16(23)26-19/h5-6,9,14-15,23H,1-4,7-8H2/b23-16+.
What are the key properties of 11-(furan-2-yl)-14-imino-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile?
11-(furan-2-yl)-14-imino-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile has a molecular weight of 350.38 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(furan-2-yl)-14-imino-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile is sourced from PubChem (CID 3407699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).