12-imino-9-octyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile

C21H28N4O2 — CID 3387530

IUPAC12-imino-9-octyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
SMILES[H]/N=C1/OC23CCCCC2C1(C#N)C(C#N)(C#N)C(CCCCCCCC)O3
InChIInChI=1S/C21H28N4O2/c1-2-3-4-5-6-7-11-17-19(13-22,14-23)20(15-24)16-10-8-9-12-21(16,26-17)27-18(20)25/h16-17,25H,2-12H2,1H3/b25-18+
InChIKeyLDCLKXPXHJJCHX-XIEYBQDHSA-N
MW368.48 g/mol
LogP4.57
Rot. Bonds7

About 12-imino-9-octyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile

12-imino-9-octyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (PubChem CID 3387530) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 12-imino-9-octyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.

Molecular Properties

Compound Name12-imino-9-octyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
PubChem CID3387530
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name12-imino-9-octyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
SMILES[H]/N=C1/OC23CCCCC2C1(C#N)C(C#N)(C#N)C(CCCCCCCC)O3
InChIInChI=1S/C21H28N4O2/c1-2-3-4-5-6-7-11-17-19(13-22,14-23)20(15-24)16-10-8-9-12-21(16,26-17)27-18(20)25/h16-17,25H,2-12H2,1H3/b25-18+
InChIKeyLDCLKXPXHJJCHX-XIEYBQDHSA-N
XLogP4.57
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

18-imino-15-nonyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3408306
18-imino-15-propyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3407757
(1R,6S,8S,9S)-9-butyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 124723941
9'-decyl-12'-iminospiro[1,3-dioxolane-2,4'-10,11-dioxatricyclo[5.3.2.01,6]dodecane]-7',8',8'-tricarbonitrile
CID 4630849
9'-hexyl-12'-iminospiro[1,3-dioxolane-2,4'-10,11-dioxatricyclo[5.3.2.01,6]dodecane]-7',8',8'-tricarbonitrile
CID 4630845
9-hexyl-12-imino-4-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3425730
12-imino-4-phenyl-9-undecyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3426013
14-imino-11-(2-methylpropyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile
CID 3404331
12-imino-4-methyl-9-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3411718
15-heptan-3-yl-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3408304
10-heptan-3-yl-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 3400619
15-benzyl-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3408373

Frequently Asked Questions

What is the IUPAC name of 12-imino-9-octyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The IUPAC name of 12-imino-9-octyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (CID 3387530) is 12-imino-9-octyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.
What is the SMILES notation for 12-imino-9-octyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The canonical SMILES for 12-imino-9-octyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile is [H]/N=C1/OC23CCCCC2C1(C#N)C(C#N)(C#N)C(CCCCCCCC)O3.
What is the InChIKey of 12-imino-9-octyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The InChIKey is LDCLKXPXHJJCHX-XIEYBQDHSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-2-3-4-5-6-7-11-17-19(13-22,14-23)20(15-24)16-10-8-9-12-21(16,26-17)27-18(20)25/h16-17,25H,2-12H2,1H3/b25-18+.
What are the key properties of 12-imino-9-octyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
12-imino-9-octyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile has a molecular weight of 368.48 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-imino-9-octyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile is sourced from PubChem (CID 3387530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).