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

C18H15BrN4O3 — CID 3393831

IUPAC3-(5-bromo-2-methoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(C)OC(c3cc(Br)ccc3OC)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C18H15BrN4O3/c1-10-16(2)25-14(12-6-11(19)4-5-13(12)24-3)17(7-20,8-21)18(10,9-22)15(23)26-16/h4-6,10,14,23H,1-3H3/b23-15-
InChIKeyGVUFCCVZENERAT-HAHDFKILSA-N
MW415.25 g/mol
LogP3.43
Rot. Bonds2

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

3-(5-bromo-2-methoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 3393831) has the molecular formula C18H15BrN4O3 and a molecular weight of 415.25 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID3393831
Molecular FormulaC18H15BrN4O3
Molecular Weight415.25 g/mol
Exact Mass414.03
IUPAC Name3-(5-bromo-2-methoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(C)OC(c3cc(Br)ccc3OC)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C18H15BrN4O3/c1-10-16(2)25-14(12-6-11(19)4-5-13(12)24-3)17(7-20,8-21)18(10,9-22)15(23)26-16/h4-6,10,14,23H,1-3H3/b23-15-
InChIKeyGVUFCCVZENERAT-HAHDFKILSA-N
XLogP3.43
TPSA122.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.25
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-2-fluorophenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3393773
(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
(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-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3394618
8-benzyl-3-(5-bromo-2-ethoxyphenyl)-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4630402
3-(2,5-dimethoxyphenyl)-6-imino-1-methyl-8-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4631484
3-(2-fluorophenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3392274
3-(2,3-dichlorophenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3394520
(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
6-imino-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3363749
1-(4-chlorophenyl)-6-imino-3-(2-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3485332
3-(2,4-dimethoxyphenyl)-6-imino-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3471547

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 3393831) is 3-(5-bromo-2-methoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(C)OC(c3cc(Br)ccc3OC)C(C#N)(C#N)C1(C#N)C2C.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is GVUFCCVZENERAT-HAHDFKILSA-N. The full InChI is InChI=1S/C18H15BrN4O3/c1-10-16(2)25-14(12-6-11(19)4-5-13(12)24-3)17(7-20,8-21)18(10,9-22)15(23)26-16/h4-6,10,14,23H,1-3H3/b23-15-.
What are the key properties of 3-(5-bromo-2-methoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
3-(5-bromo-2-methoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 415.25 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 3393831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).