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

C21H19ClN4O2 — CID 3415893

IUPAC9-(3-chlorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
SMILES[H]/N=C1/OC23CCC(CC)CC2C1(C#N)C(C#N)(C#N)C(c1cccc(Cl)c1)O3
InChIInChI=1S/C21H19ClN4O2/c1-2-13-6-7-21-16(8-13)20(12-25,18(26)28-21)19(10-23,11-24)17(27-21)14-4-3-5-15(22)9-14/h3-5,9,13,16-17,26H,2,6-8H2,1H3/b26-18+
InChIKeyOFNWXQRHVLDDQN-NLRVBDNBSA-N
MW394.86 g/mol
LogP4.48
Rot. Bonds2

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

9-(3-chlorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (PubChem CID 3415893) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is 9-(3-chlorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.

Molecular Properties

Compound Name9-(3-chlorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
PubChem CID3415893
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC Name9-(3-chlorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
SMILES[H]/N=C1/OC23CCC(CC)CC2C1(C#N)C(C#N)(C#N)C(c1cccc(Cl)c1)O3
InChIInChI=1S/C21H19ClN4O2/c1-2-13-6-7-21-16(8-13)20(12-25,18(26)28-21)19(10-23,11-24)17(27-21)14-4-3-5-15(22)9-14/h3-5,9,13,16-17,26H,2,6-8H2,1H3/b26-18+
InChIKeyOFNWXQRHVLDDQN-NLRVBDNBSA-N
XLogP4.48
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.48
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

4-tert-butyl-9-(3-chlorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3423406
4-ethyl-9-(4-ethylphenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3417119
4-ethyl-12-imino-9-[4-(trifluoromethoxy)phenyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3417647
9-(4-bromo-2-fluorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3417658
4-ethyl-12-imino-9-(4-phenylmethoxyphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3417113
(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
12-imino-4-methyl-9-[3-(trifluoromethyl)phenyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3413642
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-(2,4-dimethylphenyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3421186
4-tert-butyl-12-imino-9-(3-nitrophenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3424430
12-imino-4-propyl-9-[2-(trifluoromethyl)phenyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3421183
10-(3-fluorophenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 3365629

Frequently Asked Questions

What is the IUPAC name of 9-(3-chlorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The IUPAC name of 9-(3-chlorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (CID 3415893) is 9-(3-chlorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.
What is the SMILES notation for 9-(3-chlorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The canonical SMILES for 9-(3-chlorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile is [H]/N=C1/OC23CCC(CC)CC2C1(C#N)C(C#N)(C#N)C(c1cccc(Cl)c1)O3.
What is the InChIKey of 9-(3-chlorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The InChIKey is OFNWXQRHVLDDQN-NLRVBDNBSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c1-2-13-6-7-21-16(8-13)20(12-25,18(26)28-21)19(10-23,11-24)17(27-21)14-4-3-5-15(22)9-14/h3-5,9,13,16-17,26H,2,6-8H2,1H3/b26-18+.
What are the key properties of 9-(3-chlorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
9-(3-chlorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile has a molecular weight of 394.86 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chlorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile is sourced from PubChem (CID 3415893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).