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

C17H13ClN4O2 — CID 124774699

IUPAC(1R,3R,4S,7R)-3-(2-chlorophenyl)-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](c3ccccc3Cl)[C@@]1(C#N)C(C#N)(C#N)[C@H]2C
InChIInChI=1S/C17H13ClN4O2/c1-10-15(2)23-13(11-5-3-4-6-12(11)18)17(9-21,14(22)24-15)16(10,7-19)8-20/h3-6,10,13,22H,1-2H3/b22-14-/t10-,13-,15+,17+/m0/s1
InChIKeyKSIJAWXPQCVRDP-MSQNXCGCSA-N
MW340.77 g/mol
LogP3.31
Rot. Bonds1

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

(1R,3R,4S,7R)-3-(2-chlorophenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile (PubChem CID 124774699) has the molecular formula C17H13ClN4O2 and a molecular weight of 340.77 g/mol. Its IUPAC name is (1R,3R,4S,7R)-3-(2-chlorophenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile.

Molecular Properties

Compound Name(1R,3R,4S,7R)-3-(2-chlorophenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
PubChem CID124774699
Molecular FormulaC17H13ClN4O2
Molecular Weight340.77 g/mol
Exact Mass340.07
IUPAC Name(1R,3R,4S,7R)-3-(2-chlorophenyl)-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](c3ccccc3Cl)[C@@]1(C#N)C(C#N)(C#N)[C@H]2C
InChIInChI=1S/C17H13ClN4O2/c1-10-15(2)23-13(11-5-3-4-6-12(11)18)17(9-21,14(22)24-15)16(10,7-19)8-20/h3-6,10,13,22H,1-2H3/b22-14-/t10-,13-,15+,17+/m0/s1
InChIKeyKSIJAWXPQCVRDP-MSQNXCGCSA-N
XLogP3.31
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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

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Related Compounds

3-(2,3-dichlorophenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3394520
(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
3-(2-fluorophenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3392274
3-(2-chloro-6-fluorophenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3394519
(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,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
6-imino-1,8-dimethyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3393022
(1S,4R,5S,7R)-3-imino-1-methyl-5,7-diphenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 98131433
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
(1S,3S,5S,8S)-3-(2,3-dimethoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 100818333
3-benzyl-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3391631

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,7R)-3-(2-chlorophenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The IUPAC name of (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) is (1R,3R,4S,7R)-3-(2-chlorophenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile.
What is the SMILES notation for (1R,3R,4S,7R)-3-(2-chlorophenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The canonical SMILES for (1R,3R,4S,7R)-3-(2-chlorophenyl)-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](c3ccccc3Cl)[C@@]1(C#N)C(C#N)(C#N)[C@H]2C.
What is the InChIKey of (1R,3R,4S,7R)-3-(2-chlorophenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The InChIKey is KSIJAWXPQCVRDP-MSQNXCGCSA-N. The full InChI is InChI=1S/C17H13ClN4O2/c1-10-15(2)23-13(11-5-3-4-6-12(11)18)17(9-21,14(22)24-15)16(10,7-19)8-20/h3-6,10,13,22H,1-2H3/b22-14-/t10-,13-,15+,17+/m0/s1.
What are the key properties of (1R,3R,4S,7R)-3-(2-chlorophenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
(1R,3R,4S,7R)-3-(2-chlorophenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile has a molecular weight of 340.77 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,7R)-3-(2-chlorophenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile is sourced from PubChem (CID 124774699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).