(1R,3S,4S,7R)-3-(furan-2-yl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile

C15H12N4O3 — CID 98388147

IUPAC(1R,3S,4S,7R)-3-(furan-2-yl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
SMILES[H]/N=C1\O[C@@]2(C)O[C@H](c3ccco3)[C@@]1(C#N)C(C#N)(C#N)[C@H]2C
InChIInChI=1S/C15H12N4O3/c1-9-13(2)21-11(10-4-3-5-20-10)15(8-18,12(19)22-13)14(9,6-16)7-17/h3-5,9,11,19H,1-2H3/b19-12-/t9-,11+,13+,15+/m0/s1
InChIKeySQKRNLOXJMBZRP-KBRCXZAYSA-N
MW296.29 g/mol
LogP2.25
Rot. Bonds1

About (1R,3S,4S,7R)-3-(furan-2-yl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile

(1R,3S,4S,7R)-3-(furan-2-yl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile (PubChem CID 98388147) has the molecular formula C15H12N4O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is (1R,3S,4S,7R)-3-(furan-2-yl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile.

Molecular Properties

Compound Name(1R,3S,4S,7R)-3-(furan-2-yl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
PubChem CID98388147
Molecular FormulaC15H12N4O3
Molecular Weight296.29 g/mol
Exact Mass296.09
IUPAC Name(1R,3S,4S,7R)-3-(furan-2-yl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
SMILES[H]/N=C1\O[C@@]2(C)O[C@H](c3ccco3)[C@@]1(C#N)C(C#N)(C#N)[C@H]2C
InChIInChI=1S/C15H12N4O3/c1-9-13(2)21-11(10-4-3-5-20-10)15(8-18,12(19)22-13)14(9,6-16)7-17/h3-5,9,11,19H,1-2H3/b19-12-/t9-,11+,13+,15+/m0/s1
InChIKeySQKRNLOXJMBZRP-KBRCXZAYSA-N
XLogP2.25
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.25
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'}

Analyze (1R,3S,4S,7R)-3-(furan-2-yl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile with MolForge

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Related Compounds

(1S,3R,4R,7R)-3-(furan-2-yl)-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 98055743
(1R,3R,4S,7R)-3-(2-chlorophenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 124774699
(1R,4S,5S,7S)-3-imino-1,7-dimethyl-5-pyridin-4-yl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 124767013
(1S,3S,5R,8S)-6-imino-1,8-dimethyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 132557782
(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
3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 4594172
(1R,3R,4S,7R)-3-(2,5-dimethoxyphenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 98138505
3-(2-fluorophenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3392274
(1S,4R,5S,7R)-3-imino-1-methyl-5,7-diphenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 98131433
(1R,3S,5R,8R)-6-imino-1,8-dimethyl-3-pyridin-3-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 100879157
3-(2,3-dichlorophenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3394520
(1R,3R,5R,8R)-3-(3-fluorophenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 98066396

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,7R)-3-(furan-2-yl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The IUPAC name of (1R,3S,4S,7R)-3-(furan-2-yl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile (CID 98388147) is (1R,3S,4S,7R)-3-(furan-2-yl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile.
What is the SMILES notation for (1R,3S,4S,7R)-3-(furan-2-yl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The canonical SMILES for (1R,3S,4S,7R)-3-(furan-2-yl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile is [H]/N=C1\O[C@@]2(C)O[C@H](c3ccco3)[C@@]1(C#N)C(C#N)(C#N)[C@H]2C.
What is the InChIKey of (1R,3S,4S,7R)-3-(furan-2-yl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The InChIKey is SQKRNLOXJMBZRP-KBRCXZAYSA-N. The full InChI is InChI=1S/C15H12N4O3/c1-9-13(2)21-11(10-4-3-5-20-10)15(8-18,12(19)22-13)14(9,6-16)7-17/h3-5,9,11,19H,1-2H3/b19-12-/t9-,11+,13+,15+/m0/s1.
What are the key properties of (1R,3S,4S,7R)-3-(furan-2-yl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
(1R,3S,4S,7R)-3-(furan-2-yl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile has a molecular weight of 296.29 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,7R)-3-(furan-2-yl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile is sourced from PubChem (CID 98388147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).