(1R,4aS)-2-iminospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,1'-cyclohexane]-1,3,3-tricarbonitrile

C18H20N4 — CID 7196213

IUPAC(1R,4aS)-2-iminospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,1'-cyclohexane]-1,3,3-tricarbonitrile
SMILES[H]/N=C1\[C@H](C#N)C2=CCCC[C@@H]2C2(CCCCC2)C1(C#N)C#N
InChIInChI=1S/C18H20N4/c19-10-14-13-6-2-3-7-15(13)17(8-4-1-5-9-17)18(11-20,12-21)16(14)22/h6,14-15,22H,1-5,7-9H2/b22-16+/t14-,15+/m1/s1
InChIKeyUAMRJHORJNNRKB-HXUBUPQASA-N
MW292.39 g/mol
LogP3.87
Rot. Bonds

About (1R,4aS)-2-iminospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,1'-cyclohexane]-1,3,3-tricarbonitrile

(1R,4aS)-2-iminospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,1'-cyclohexane]-1,3,3-tricarbonitrile (PubChem CID 7196213) has the molecular formula C18H20N4 and a molecular weight of 292.39 g/mol. Its IUPAC name is (1R,4aS)-2-iminospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,1'-cyclohexane]-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(1R,4aS)-2-iminospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,1'-cyclohexane]-1,3,3-tricarbonitrile
PubChem CID7196213
Molecular FormulaC18H20N4
Molecular Weight292.39 g/mol
Exact Mass292.17
IUPAC Name(1R,4aS)-2-iminospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,1'-cyclohexane]-1,3,3-tricarbonitrile
SMILES[H]/N=C1\[C@H](C#N)C2=CCCC[C@@H]2C2(CCCCC2)C1(C#N)C#N
InChIInChI=1S/C18H20N4/c19-10-14-13-6-2-3-7-15(13)17(8-4-1-5-9-17)18(11-20,12-21)16(14)22/h6,14-15,22H,1-5,7-9H2/b22-16+/t14-,15+/m1/s1
InChIKeyUAMRJHORJNNRKB-HXUBUPQASA-N
XLogP3.87
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Imino-4-propan-2-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 73129647
2-Imino-6-methyl-4-propyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 73130367
6-Tert-butyl-4-ethyl-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 73136161
4-Cyclohex-2-en-1-yl-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 132466165
(1R)-2-iminospiro[5,6,7,8-tetrahydro-1H-naphthalene-4,1'-cyclohexane]-1,3,3-tricarbonitrile
CID 6919266
(1R,4R,4aR)-2-imino-4-propan-2-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 6949516
(1R,4R,4aS)-2-imino-4-propan-2-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 6949518
(7aS)-5-iminospiro[1,2,6,7a-tetrahydroindene-7,1'-cyclohexane]-4,4,6-tricarbonitrile
CID 7308075
(7aR)-5-iminospiro[1,2,6,7a-tetrahydroindene-7,1'-cyclohexane]-4,4,6-tricarbonitrile
CID 7308076
(1S,4aS)-2-iminospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,1'-cyclopentane]-1,3,3-tricarbonitrile
CID 7336408
(1S,4aR)-2-iminospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,1'-cyclopentane]-1,3,3-tricarbonitrile
CID 7336409
cis-(3S,4E,6R)-6-ethyl-4-ethylidene-2-imino-6-methylcyclohexane-1,1,3-tricarbonitrile
CID 7358769

Frequently Asked Questions

What is the IUPAC name of (1R,4aS)-2-iminospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,1'-cyclohexane]-1,3,3-tricarbonitrile?
The IUPAC name of (1R,4aS)-2-iminospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,1'-cyclohexane]-1,3,3-tricarbonitrile (CID 7196213) is (1R,4aS)-2-iminospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,1'-cyclohexane]-1,3,3-tricarbonitrile.
What is the SMILES notation for (1R,4aS)-2-iminospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,1'-cyclohexane]-1,3,3-tricarbonitrile?
The canonical SMILES for (1R,4aS)-2-iminospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,1'-cyclohexane]-1,3,3-tricarbonitrile is [H]/N=C1\[C@H](C#N)C2=CCCC[C@@H]2C2(CCCCC2)C1(C#N)C#N.
What is the InChIKey of (1R,4aS)-2-iminospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,1'-cyclohexane]-1,3,3-tricarbonitrile?
The InChIKey is UAMRJHORJNNRKB-HXUBUPQASA-N. The full InChI is InChI=1S/C18H20N4/c19-10-14-13-6-2-3-7-15(13)17(8-4-1-5-9-17)18(11-20,12-21)16(14)22/h6,14-15,22H,1-5,7-9H2/b22-16+/t14-,15+/m1/s1.
What are the key properties of (1R,4aS)-2-iminospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,1'-cyclohexane]-1,3,3-tricarbonitrile?
(1R,4aS)-2-iminospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,1'-cyclohexane]-1,3,3-tricarbonitrile has a molecular weight of 292.39 g/mol, XLogP of 3.87, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS)-2-iminospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,1'-cyclohexane]-1,3,3-tricarbonitrile is sourced from PubChem (CID 7196213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).