9-(3-bromo-4-methoxyphenyl)-4-tert-butyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile

C24H25BrN4O3 — CID 3424765

IUPAC9-(3-bromo-4-methoxyphenyl)-4-tert-butyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
SMILES[H]/N=C1/OC23CCC(C(C)(C)C)CC2C1(C#N)C(C#N)(C#N)C(c1ccc(OC)c(Br)c1)O3
InChIInChI=1S/C24H25BrN4O3/c1-21(2,3)15-7-8-24-18(10-15)23(13-28,20(29)32-24)22(11-26,12-27)19(31-24)14-5-6-17(30-4)16(25)9-14/h5-6,9,15,18-19,29H,7-8,10H2,1-4H3/b29-20+
InChIKeyRXWTWMFSELDHCQ-ZTKZIYFRSA-N
MW497.39 g/mol
LogP5.24
Rot. Bonds2

About 9-(3-bromo-4-methoxyphenyl)-4-tert-butyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile

9-(3-bromo-4-methoxyphenyl)-4-tert-butyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (PubChem CID 3424765) has the molecular formula C24H25BrN4O3 and a molecular weight of 497.39 g/mol. Its IUPAC name is 9-(3-bromo-4-methoxyphenyl)-4-tert-butyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.

Molecular Properties

Compound Name9-(3-bromo-4-methoxyphenyl)-4-tert-butyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
PubChem CID3424765
Molecular FormulaC24H25BrN4O3
Molecular Weight497.39 g/mol
Exact Mass496.11
IUPAC Name9-(3-bromo-4-methoxyphenyl)-4-tert-butyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
SMILES[H]/N=C1/OC23CCC(C(C)(C)C)CC2C1(C#N)C(C#N)(C#N)C(c1ccc(OC)c(Br)c1)O3
InChIInChI=1S/C24H25BrN4O3/c1-21(2,3)15-7-8-24-18(10-15)23(13-28,20(29)32-24)22(11-26,12-27)19(31-24)14-5-6-17(30-4)16(25)9-14/h5-6,9,15,18-19,29H,7-8,10H2,1-4H3/b29-20+
InChIKeyRXWTWMFSELDHCQ-ZTKZIYFRSA-N
XLogP5.24
TPSA122.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.39
LogP ≤ 55.24
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'}

Analyze 9-(3-bromo-4-methoxyphenyl)-4-tert-butyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile with MolForge

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Related Compounds

4-tert-butyl-9-(3-chlorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3423406
4-tert-butyl-12-imino-9-(3-nitrophenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3424430
10-(4-ethoxy-3-methoxyphenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 3403277
12-imino-9-(4-methoxyphenyl)-4-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3426465
(1R,4R,6R,7S,9R)-12-imino-4-methyl-9-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124839955
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
(1R,7R,8R,10S)-13-imino-10-(4-methoxyphenyl)-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 100818818
(1R,6R,7R,9R)-9-(4-bromophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 98365587
9-(5-bromothiophen-2-yl)-12-imino-4-methyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3414853
9-(4-chloro-3-nitrophenyl)-12-imino-4-methyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3414244
4-ethyl-12-imino-9-[4-(trifluoromethoxy)phenyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3417647
12-imino-9-(2,4,5-trimethoxyphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3390045

Frequently Asked Questions

What is the IUPAC name of 9-(3-bromo-4-methoxyphenyl)-4-tert-butyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The IUPAC name of 9-(3-bromo-4-methoxyphenyl)-4-tert-butyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (CID 3424765) is 9-(3-bromo-4-methoxyphenyl)-4-tert-butyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.
What is the SMILES notation for 9-(3-bromo-4-methoxyphenyl)-4-tert-butyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The canonical SMILES for 9-(3-bromo-4-methoxyphenyl)-4-tert-butyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile is [H]/N=C1/OC23CCC(C(C)(C)C)CC2C1(C#N)C(C#N)(C#N)C(c1ccc(OC)c(Br)c1)O3.
What is the InChIKey of 9-(3-bromo-4-methoxyphenyl)-4-tert-butyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The InChIKey is RXWTWMFSELDHCQ-ZTKZIYFRSA-N. The full InChI is InChI=1S/C24H25BrN4O3/c1-21(2,3)15-7-8-24-18(10-15)23(13-28,20(29)32-24)22(11-26,12-27)19(31-24)14-5-6-17(30-4)16(25)9-14/h5-6,9,15,18-19,29H,7-8,10H2,1-4H3/b29-20+.
What are the key properties of 9-(3-bromo-4-methoxyphenyl)-4-tert-butyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
9-(3-bromo-4-methoxyphenyl)-4-tert-butyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile has a molecular weight of 497.39 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromo-4-methoxyphenyl)-4-tert-butyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile is sourced from PubChem (CID 3424765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).