(1S,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

C18H15N5O4 — CID 98349631

IUPAC(1S,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\O[C@]2(CC)O[C@H](c3ccc([N+](=O)[O-])cc3)C(C#N)(C#N)[C@@]1(C#N)[C@H]2C
InChIInChI=1S/C18H15N5O4/c1-3-18-11(2)17(10-21,15(22)27-18)16(8-19,9-20)14(26-18)12-4-6-13(7-5-12)23(24)25/h4-7,11,14,22H,3H2,1-2H3/b22-15-/t11-,14-,17+,18+/m1/s1
InChIKeyOIUQJVXWKRBEHP-GFACIQMYSA-N
MW365.35 g/mol
LogP2.96
Rot. Bonds3

About (1S,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

(1S,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 98349631) has the molecular formula C18H15N5O4 and a molecular weight of 365.35 g/mol. Its IUPAC name is (1S,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name(1S,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID98349631
Molecular FormulaC18H15N5O4
Molecular Weight365.35 g/mol
Exact Mass365.11
IUPAC Name(1S,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\O[C@]2(CC)O[C@H](c3ccc([N+](=O)[O-])cc3)C(C#N)(C#N)[C@@]1(C#N)[C@H]2C
InChIInChI=1S/C18H15N5O4/c1-3-18-11(2)17(10-21,15(22)27-18)16(8-19,9-20)14(26-18)12-4-6-13(7-5-12)23(24)25/h4-7,11,14,22H,3H2,1-2H3/b22-15-/t11-,14-,17+,18+/m1/s1
InChIKeyOIUQJVXWKRBEHP-GFACIQMYSA-N
XLogP2.96
TPSA156.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1R,3R,5S,8S)-1-ethyl-6-imino-8-methyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 99639319
(1R,3S,5S,8R)-3-(4-bromophenyl)-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 124836388
(1R,3S,5R,8S)-6-imino-1,8-dimethyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 100885210
1-ethyl-6-imino-8-methyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3397629
(1S,3R,5S,8S)-1-ethyl-6-imino-3-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 50935516
1-(4-chlorophenyl)-6-imino-8-methyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3490222
1-ethyl-6-imino-8-methyl-3-(3-methylthiophen-2-yl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3399762
3-(2-bromophenyl)-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3396919
(1R,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 98159255
1-ethyl-6-imino-3,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3395382
6-imino-1,8-dimethyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3393022
13-imino-10-(4-nitrophenyl)-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 3402059

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of (1S,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 98349631) is (1S,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for (1S,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for (1S,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\O[C@]2(CC)O[C@H](c3ccc([N+](=O)[O-])cc3)C(C#N)(C#N)[C@@]1(C#N)[C@H]2C.
What is the InChIKey of (1S,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is OIUQJVXWKRBEHP-GFACIQMYSA-N. The full InChI is InChI=1S/C18H15N5O4/c1-3-18-11(2)17(10-21,15(22)27-18)16(8-19,9-20)14(26-18)12-4-6-13(7-5-12)23(24)25/h4-7,11,14,22H,3H2,1-2H3/b22-15-/t11-,14-,17+,18+/m1/s1.
What are the key properties of (1S,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
(1S,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 365.35 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 98349631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).