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

C18H15BrN4O2 — CID 3396919

IUPAC3-(2-bromophenyl)-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(CC)OC(c3ccccc3Br)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C18H15BrN4O2/c1-3-18-11(2)17(10-22,15(23)25-18)16(8-20,9-21)14(24-18)12-6-4-5-7-13(12)19/h4-7,11,14,23H,3H2,1-2H3/b23-15-
InChIKeyKTYJMYKFVHMCQK-HAHDFKILSA-N
MW399.25 g/mol
LogP3.81
Rot. Bonds2

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

3-(2-bromophenyl)-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 3396919) has the molecular formula C18H15BrN4O2 and a molecular weight of 399.25 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID3396919
Molecular FormulaC18H15BrN4O2
Molecular Weight399.25 g/mol
Exact Mass398.04
IUPAC Name3-(2-bromophenyl)-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(CC)OC(c3ccccc3Br)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C18H15BrN4O2/c1-3-18-11(2)17(10-22,15(23)25-18)16(8-20,9-21)14(24-18)12-6-4-5-7-13(12)19/h4-7,11,14,23H,3H2,1-2H3/b23-15-
InChIKeyKTYJMYKFVHMCQK-HAHDFKILSA-N
XLogP3.81
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 53.81
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 3-(2-bromophenyl)-1-ethyl-6-imino-8-methyl-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

1-ethyl-6-imino-8-methyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3397629
(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,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
(1S,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-(4-methylphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 98350017
1-ethyl-6-imino-8-methyl-3-(3-methylthiophen-2-yl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3399762
(1S,3S,5R,8R)-1-ethyl-6-imino-3-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 6580143
(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-ethyl-6-imino-3,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3395382
(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
3-(2-fluorophenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3392274
1-(4-bromophenyl)-3-(2-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4626980

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 3-(2-bromophenyl)-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 3396919) is 3-(2-bromophenyl)-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 3-(2-bromophenyl)-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 3-(2-bromophenyl)-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(CC)OC(c3ccccc3Br)C(C#N)(C#N)C1(C#N)C2C.
What is the InChIKey of 3-(2-bromophenyl)-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is KTYJMYKFVHMCQK-HAHDFKILSA-N. The full InChI is InChI=1S/C18H15BrN4O2/c1-3-18-11(2)17(10-22,15(23)25-18)16(8-20,9-21)14(24-18)12-6-4-5-7-13(12)19/h4-7,11,14,23H,3H2,1-2H3/b23-15-.
What are the key properties of 3-(2-bromophenyl)-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
3-(2-bromophenyl)-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 399.25 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 3396919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).