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

C22H14BrClN4O2 — CID 3508870

IUPAC3-(3-bromophenyl)-1-(3-chlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3cccc(Cl)c3)OC(c3cccc(Br)c3)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C22H14BrClN4O2/c1-13-21(12-27)19(28)30-22(13,15-5-3-7-17(24)9-15)29-18(20(21,10-25)11-26)14-4-2-6-16(23)8-14/h2-9,13,18,28H,1H3/b28-19-
InChIKeyDMTCZFHKVYWCOV-USHMODERSA-N
MW481.74 g/mol
LogP5.21
Rot. Bonds2

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

3-(3-bromophenyl)-1-(3-chlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 3508870) has the molecular formula C22H14BrClN4O2 and a molecular weight of 481.74 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-(3-chlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-(3-chlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID3508870
Molecular FormulaC22H14BrClN4O2
Molecular Weight481.74 g/mol
Exact Mass480.00
IUPAC Name3-(3-bromophenyl)-1-(3-chlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3cccc(Cl)c3)OC(c3cccc(Br)c3)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C22H14BrClN4O2/c1-13-21(12-27)19(28)30-22(13,15-5-3-7-17(24)9-15)29-18(20(21,10-25)11-26)14-4-2-6-16(23)8-14/h2-9,13,18,28H,1H3/b28-19-
InChIKeyDMTCZFHKVYWCOV-USHMODERSA-N
XLogP5.21
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.74
LogP ≤ 55.21
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'}

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Related Compounds

1-(3-chlorophenyl)-3-[4-(diethylamino)phenyl]-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3517124
1-(3-chlorophenyl)-6-imino-8-methyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3508877
1-(3-chlorophenyl)-6-imino-8-methyl-3-[4-(trifluoromethoxy)phenyl]-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3523600
1-(3-chlorophenyl)-3-(4-heptoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3513467
1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3498313
1-(4-bromophenyl)-6-imino-8-methyl-3-pyridin-3-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4626982
1-(2,4-dichlorophenyl)-6-imino-8-methyl-3-(3-phenoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4628103
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-bromophenyl)-3-(2,4-dimethylphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4627287
1-(4-chlorophenyl)-6-imino-8-methyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3490222
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
1-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4627924

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-(3-chlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 3-(3-bromophenyl)-1-(3-chlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 3508870) is 3-(3-bromophenyl)-1-(3-chlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 3-(3-bromophenyl)-1-(3-chlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 3-(3-bromophenyl)-1-(3-chlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(c3cccc(Cl)c3)OC(c3cccc(Br)c3)C(C#N)(C#N)C1(C#N)C2C.
What is the InChIKey of 3-(3-bromophenyl)-1-(3-chlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is DMTCZFHKVYWCOV-USHMODERSA-N. The full InChI is InChI=1S/C22H14BrClN4O2/c1-13-21(12-27)19(28)30-22(13,15-5-3-7-17(24)9-15)29-18(20(21,10-25)11-26)14-4-2-6-16(23)8-14/h2-9,13,18,28H,1H3/b28-19-.
What are the key properties of 3-(3-bromophenyl)-1-(3-chlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
3-(3-bromophenyl)-1-(3-chlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 481.74 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-(3-chlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 3508870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).