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

C23H23N5O4 — CID 3424430

IUPAC4-tert-butyl-12-imino-9-(3-nitrophenyl)-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(c1cccc([N+](=O)[O-])c1)O3
InChIInChI=1S/C23H23N5O4/c1-20(2,3)15-7-8-23-17(10-15)22(13-26,19(27)32-23)21(11-24,12-25)18(31-23)14-5-4-6-16(9-14)28(29)30/h4-6,9,15,17-18,27H,7-8,10H2,1-3H3/b27-19+
InChIKeyZNJVSIPGXHAFOO-ZXVVBBHZSA-N
MW433.47 g/mol
LogP4.38
Rot. Bonds2

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

4-tert-butyl-12-imino-9-(3-nitrophenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (PubChem CID 3424430) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is 4-tert-butyl-12-imino-9-(3-nitrophenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.

Molecular Properties

Compound Name4-tert-butyl-12-imino-9-(3-nitrophenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
PubChem CID3424430
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Name4-tert-butyl-12-imino-9-(3-nitrophenyl)-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(c1cccc([N+](=O)[O-])c1)O3
InChIInChI=1S/C23H23N5O4/c1-20(2,3)15-7-8-23-17(10-15)22(13-26,19(27)32-23)21(11-24,12-25)18(31-23)14-5-4-6-16(9-14)28(29)30/h4-6,9,15,17-18,27H,7-8,10H2,1-3H3/b27-19+
InChIKeyZNJVSIPGXHAFOO-ZXVVBBHZSA-N
XLogP4.38
TPSA156.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

12-imino-9-(3-nitrophenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 5113437
4-tert-butyl-9-(3-chlorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3423406
9-(4-chloro-3-nitrophenyl)-12-imino-4-methyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3414244
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
(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
13-imino-10-(4-nitrophenyl)-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 3402059
9-(3-chlorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3415893
10-(3-fluorophenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 3365629
(1R,6S,7R,9S)-12-imino-9-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124535996
12-imino-4-phenyl-9-pyridin-4-yl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 5154003
9-(3,4-difluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3389942
9-(5-bromothiophen-2-yl)-12-imino-4-methyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3414853

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-12-imino-9-(3-nitrophenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The IUPAC name of 4-tert-butyl-12-imino-9-(3-nitrophenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (CID 3424430) is 4-tert-butyl-12-imino-9-(3-nitrophenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.
What is the SMILES notation for 4-tert-butyl-12-imino-9-(3-nitrophenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The canonical SMILES for 4-tert-butyl-12-imino-9-(3-nitrophenyl)-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(c1cccc([N+](=O)[O-])c1)O3.
What is the InChIKey of 4-tert-butyl-12-imino-9-(3-nitrophenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The InChIKey is ZNJVSIPGXHAFOO-ZXVVBBHZSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-20(2,3)15-7-8-23-17(10-15)22(13-26,19(27)32-23)21(11-24,12-25)18(31-23)14-5-4-6-16(9-14)28(29)30/h4-6,9,15,17-18,27H,7-8,10H2,1-3H3/b27-19+.
What are the key properties of 4-tert-butyl-12-imino-9-(3-nitrophenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
4-tert-butyl-12-imino-9-(3-nitrophenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile has a molecular weight of 433.47 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-12-imino-9-(3-nitrophenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile is sourced from PubChem (CID 3424430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).