3-(2-bicyclo[2.2.1]hept-5-enyl)-1-(4-bromophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

C23H19BrN4O2 — CID 4627747

IUPAC3-(2-bicyclo[2.2.1]hept-5-enyl)-1-(4-bromophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3ccc(Br)cc3)OC(C3CC4C=CC3C4)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C23H19BrN4O2/c1-13-22(12-27)20(28)30-23(13,16-4-6-17(24)7-5-16)29-19(21(22,10-25)11-26)18-9-14-2-3-15(18)8-14/h2-7,13-15,18-19,28H,8-9H2,1H3/b28-20-
InChIKeyFWPCCNHCBJPVGD-RRAHZORUSA-N
MW463.34 g/mol
LogP4.40
Rot. Bonds2

About 3-(2-bicyclo[2.2.1]hept-5-enyl)-1-(4-bromophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

3-(2-bicyclo[2.2.1]hept-5-enyl)-1-(4-bromophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 4627747) has the molecular formula C23H19BrN4O2 and a molecular weight of 463.34 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]hept-5-enyl)-1-(4-bromophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]hept-5-enyl)-1-(4-bromophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID4627747
Molecular FormulaC23H19BrN4O2
Molecular Weight463.34 g/mol
Exact Mass462.07
IUPAC Name3-(2-bicyclo[2.2.1]hept-5-enyl)-1-(4-bromophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3ccc(Br)cc3)OC(C3CC4C=CC3C4)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C23H19BrN4O2/c1-13-22(12-27)20(28)30-23(13,16-4-6-17(24)7-5-16)29-19(21(22,10-25)11-26)18-9-14-2-3-15(18)8-14/h2-7,13-15,18-19,28H,8-9H2,1H3/b28-20-
InChIKeyFWPCCNHCBJPVGD-RRAHZORUSA-N
XLogP4.40
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.34
LogP ≤ 54.40
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(2-bicyclo[2.2.1]hept-5-enyl)-1-(4-bromophenyl)-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-(4-bromophenyl)-3-(2,4-dimethylphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4627287
1-(4-bromophenyl)-3-(2-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4626980
1-(4-bromophenyl)-6-imino-8-methyl-3-pyridin-3-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4626982
9-(2-bicyclo[2.2.1]hept-5-enyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3422935
1-(4-bromophenyl)-6-imino-8-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4627133
1-(4-chlorophenyl)-6-imino-8-methyl-3-(2,3,4,5,6-pentafluorophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3501703
1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3498313
6-imino-1-(4-methoxyphenyl)-8-methyl-3-(2,3,4,5,6-pentafluorophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3471551
1-(4-chlorophenyl)-6-imino-8-methyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3490222
3-(3-bromo-4-methoxyphenyl)-6-imino-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3463283
1-(4-chlorophenyl)-6-imino-8-methyl-3-(1-methylpyrrol-2-yl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3501705
3-(3-bromophenyl)-1-(3-chlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3508870

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enyl)-1-(4-bromophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enyl)-1-(4-bromophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 4627747) is 3-(2-bicyclo[2.2.1]hept-5-enyl)-1-(4-bromophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]hept-5-enyl)-1-(4-bromophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 3-(2-bicyclo[2.2.1]hept-5-enyl)-1-(4-bromophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(c3ccc(Br)cc3)OC(C3CC4C=CC3C4)C(C#N)(C#N)C1(C#N)C2C.
What is the InChIKey of 3-(2-bicyclo[2.2.1]hept-5-enyl)-1-(4-bromophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is FWPCCNHCBJPVGD-RRAHZORUSA-N. The full InChI is InChI=1S/C23H19BrN4O2/c1-13-22(12-27)20(28)30-23(13,16-4-6-17(24)7-5-16)29-19(21(22,10-25)11-26)18-9-14-2-3-15(18)8-14/h2-7,13-15,18-19,28H,8-9H2,1H3/b28-20-.
What are the key properties of 3-(2-bicyclo[2.2.1]hept-5-enyl)-1-(4-bromophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
3-(2-bicyclo[2.2.1]hept-5-enyl)-1-(4-bromophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 463.34 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]hept-5-enyl)-1-(4-bromophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 4627747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).