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

C17H13N5O4 — CID 100885210

IUPAC(1R,3S,5R,8S)-6-imino-1,8-dimethyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\O[C@@]2(C)O[C@@H](c3ccc([N+](=O)[O-])cc3)C(C#N)(C#N)[C@@]1(C#N)[C@@H]2C
InChIInChI=1S/C17H13N5O4/c1-10-15(2)25-13(11-3-5-12(6-4-11)22(23)24)16(7-18,8-19)17(10,9-20)14(21)26-15/h3-6,10,13,21H,1-2H3/b21-14-/t10-,13+,15-,17+/m1/s1
InChIKeyBCTAXDDPLMJABR-CGXPKNSJSA-N
MW351.32 g/mol
LogP2.57
Rot. Bonds2

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

(1R,3S,5R,8S)-6-imino-1,8-dimethyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 100885210) has the molecular formula C17H13N5O4 and a molecular weight of 351.32 g/mol. Its IUPAC name is (1R,3S,5R,8S)-6-imino-1,8-dimethyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name(1R,3S,5R,8S)-6-imino-1,8-dimethyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID100885210
Molecular FormulaC17H13N5O4
Molecular Weight351.32 g/mol
Exact Mass351.10
IUPAC Name(1R,3S,5R,8S)-6-imino-1,8-dimethyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\O[C@@]2(C)O[C@@H](c3ccc([N+](=O)[O-])cc3)C(C#N)(C#N)[C@@]1(C#N)[C@@H]2C
InChIInChI=1S/C17H13N5O4/c1-10-15(2)25-13(11-3-5-12(6-4-11)22(23)24)16(7-18,8-19)17(10,9-20)14(21)26-15/h3-6,10,13,21H,1-2H3/b21-14-/t10-,13+,15-,17+/m1/s1
InChIKeyBCTAXDDPLMJABR-CGXPKNSJSA-N
XLogP2.57
TPSA156.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 52.57
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'}

Analyze (1R,3S,5R,8S)-6-imino-1,8-dimethyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
(1S,3S,5R,8S)-6-imino-1,8-dimethyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 132557782
6-imino-3-(4-methoxyphenyl)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3392277
6-imino-1,8-dimethyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3393022
1-(4-chlorophenyl)-6-imino-8-methyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3490222
(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
13-imino-10-(4-nitrophenyl)-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 3402059
3-(2-fluorophenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3392274
(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,8R)-6-imino-1-methyl-3,8-diphenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 7106917
(1R,3S,5S,8R)-6-imino-1-methyl-3,8-diphenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 124767101

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,8S)-6-imino-1,8-dimethyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of (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) is (1R,3S,5R,8S)-6-imino-1,8-dimethyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for (1R,3S,5R,8S)-6-imino-1,8-dimethyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for (1R,3S,5R,8S)-6-imino-1,8-dimethyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\O[C@@]2(C)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 (1R,3S,5R,8S)-6-imino-1,8-dimethyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is BCTAXDDPLMJABR-CGXPKNSJSA-N. The full InChI is InChI=1S/C17H13N5O4/c1-10-15(2)25-13(11-3-5-12(6-4-11)22(23)24)16(7-18,8-19)17(10,9-20)14(21)26-15/h3-6,10,13,21H,1-2H3/b21-14-/t10-,13+,15-,17+/m1/s1.
What are the key properties of (1R,3S,5R,8S)-6-imino-1,8-dimethyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
(1R,3S,5R,8S)-6-imino-1,8-dimethyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 351.32 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,8S)-6-imino-1,8-dimethyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 100885210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).