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

C21H14BrN5O2 — CID 4626982

IUPAC1-(4-bromophenyl)-6-imino-8-methyl-3-pyridin-3-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3ccc(Br)cc3)OC(c3cccnc3)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C21H14BrN5O2/c1-13-20(12-25)18(26)29-21(13,15-4-6-16(22)7-5-15)28-17(19(20,10-23)11-24)14-3-2-8-27-9-14/h2-9,13,17,26H,1H3/b26-18-
InChIKeyQLEMSCPEWUUNIE-ITYLOYPMSA-N
MW448.28 g/mol
LogP3.96
Rot. Bonds2

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

1-(4-bromophenyl)-6-imino-8-methyl-3-pyridin-3-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 4626982) has the molecular formula C21H14BrN5O2 and a molecular weight of 448.28 g/mol. Its IUPAC name is 1-(4-bromophenyl)-6-imino-8-methyl-3-pyridin-3-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name1-(4-bromophenyl)-6-imino-8-methyl-3-pyridin-3-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID4626982
Molecular FormulaC21H14BrN5O2
Molecular Weight448.28 g/mol
Exact Mass447.03
IUPAC Name1-(4-bromophenyl)-6-imino-8-methyl-3-pyridin-3-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3ccc(Br)cc3)OC(c3cccnc3)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C21H14BrN5O2/c1-13-20(12-25)18(26)29-21(13,15-4-6-16(22)7-5-15)28-17(19(20,10-23)11-24)14-3-2-8-27-9-14/h2-9,13,17,26H,1H3/b26-18-
InChIKeyQLEMSCPEWUUNIE-ITYLOYPMSA-N
XLogP3.96
TPSA126.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.28
LogP ≤ 53.96
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

(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
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)-3-(2,4-dimethylphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4627287
3-(3-bromophenyl)-1-(3-chlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3508870
1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3498313
(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
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
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-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
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
6-imino-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3363749
(1R,6S,7S,9S)-12-imino-9-pyridin-3-yl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 7081393

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-6-imino-8-methyl-3-pyridin-3-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 1-(4-bromophenyl)-6-imino-8-methyl-3-pyridin-3-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 4626982) is 1-(4-bromophenyl)-6-imino-8-methyl-3-pyridin-3-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 1-(4-bromophenyl)-6-imino-8-methyl-3-pyridin-3-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 1-(4-bromophenyl)-6-imino-8-methyl-3-pyridin-3-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(c3ccc(Br)cc3)OC(c3cccnc3)C(C#N)(C#N)C1(C#N)C2C.
What is the InChIKey of 1-(4-bromophenyl)-6-imino-8-methyl-3-pyridin-3-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is QLEMSCPEWUUNIE-ITYLOYPMSA-N. The full InChI is InChI=1S/C21H14BrN5O2/c1-13-20(12-25)18(26)29-21(13,15-4-6-16(22)7-5-15)28-17(19(20,10-23)11-24)14-3-2-8-27-9-14/h2-9,13,17,26H,1H3/b26-18-.
What are the key properties of 1-(4-bromophenyl)-6-imino-8-methyl-3-pyridin-3-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
1-(4-bromophenyl)-6-imino-8-methyl-3-pyridin-3-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 448.28 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-6-imino-8-methyl-3-pyridin-3-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 4626982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).