9-(4-butoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile

C23H24N4O3 — CID 3749102

IUPAC9-(4-butoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
SMILES[H]/N=C1\OC23CCCCC2C(C#N)(C#N)C1(C#N)C(c1ccc(OCCCC)cc1)O3
InChIInChI=1S/C23H24N4O3/c1-2-3-12-28-17-9-7-16(8-10-17)19-22(15-26)20(27)30-23(29-19)11-5-4-6-18(23)21(22,13-24)14-25/h7-10,18-19,27H,2-6,11-12H2,1H3/b27-20-
InChIKeyYYPIXZMSBXDHKL-OOAXWGSJSA-N
MW404.47 g/mol
LogP4.37
Rot. Bonds5

About 9-(4-butoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile

9-(4-butoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile (PubChem CID 3749102) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 9-(4-butoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile.

Molecular Properties

Compound Name9-(4-butoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
PubChem CID3749102
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name9-(4-butoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
SMILES[H]/N=C1\OC23CCCCC2C(C#N)(C#N)C1(C#N)C(c1ccc(OCCCC)cc1)O3
InChIInChI=1S/C23H24N4O3/c1-2-3-12-28-17-9-7-16(8-10-17)19-22(15-26)20(27)30-23(29-19)11-5-4-6-18(23)21(22,13-24)14-25/h7-10,18-19,27H,2-6,11-12H2,1H3/b27-20-
InChIKeyYYPIXZMSBXDHKL-OOAXWGSJSA-N
XLogP4.37
TPSA122.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(4-butoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The IUPAC name of 9-(4-butoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile (CID 3749102) is 9-(4-butoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile.
What is the SMILES notation for 9-(4-butoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The canonical SMILES for 9-(4-butoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile is [H]/N=C1\OC23CCCCC2C(C#N)(C#N)C1(C#N)C(c1ccc(OCCCC)cc1)O3.
What is the InChIKey of 9-(4-butoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The InChIKey is YYPIXZMSBXDHKL-OOAXWGSJSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-2-3-12-28-17-9-7-16(8-10-17)19-22(15-26)20(27)30-23(29-19)11-5-4-6-18(23)21(22,13-24)14-25/h7-10,18-19,27H,2-6,11-12H2,1H3/b27-20-.
What are the key properties of 9-(4-butoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
9-(4-butoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile has a molecular weight of 404.47 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-butoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile is sourced from PubChem (CID 3749102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).