(1S,2S,5S,6S)-3-methyltricyclo[4.2.2.02,5]deca-3,9-diene-7,7,8,8-tetracarbonitrile

C15H10N4 — CID 98163417

IUPAC(1S,2S,5S,6S)-3-methyltricyclo[4.2.2.02,5]deca-3,9-diene-7,7,8,8-tetracarbonitrile
SMILESCC1=C[C@H]2[C@H]1[C@@H]1C=C[C@@H]2C(C#N)(C#N)C1(C#N)C#N
InChIInChI=1S/C15H10N4/c1-9-4-10-11-2-3-12(13(9)10)15(7-18,8-19)14(11,5-16)6-17/h2-4,10-13H,1H3/t10-,11+,12+,13+/m1/s1
InChIKeyHABBFKJMEGFPHD-VOAKCMCISA-N
MW246.27 g/mol
LogP2.06
Rot. Bonds

About (1S,2S,5S,6S)-3-methyltricyclo[4.2.2.02,5]deca-3,9-diene-7,7,8,8-tetracarbonitrile

(1S,2S,5S,6S)-3-methyltricyclo[4.2.2.02,5]deca-3,9-diene-7,7,8,8-tetracarbonitrile (PubChem CID 98163417) has the molecular formula C15H10N4 and a molecular weight of 246.27 g/mol. Its IUPAC name is (1S,2S,5S,6S)-3-methyltricyclo[4.2.2.02,5]deca-3,9-diene-7,7,8,8-tetracarbonitrile.

Molecular Properties

Compound Name(1S,2S,5S,6S)-3-methyltricyclo[4.2.2.02,5]deca-3,9-diene-7,7,8,8-tetracarbonitrile
PubChem CID98163417
Molecular FormulaC15H10N4
Molecular Weight246.27 g/mol
Exact Mass246.09
IUPAC Name(1S,2S,5S,6S)-3-methyltricyclo[4.2.2.02,5]deca-3,9-diene-7,7,8,8-tetracarbonitrile
SMILESCC1=C[C@H]2[C@H]1[C@@H]1C=C[C@@H]2C(C#N)(C#N)C1(C#N)C#N
InChIInChI=1S/C15H10N4/c1-9-4-10-11-2-3-12(13(9)10)15(7-18,8-19)14(11,5-16)6-17/h2-4,10-13H,1H3/t10-,11+,12+,13+/m1/s1
InChIKeyHABBFKJMEGFPHD-VOAKCMCISA-N
XLogP2.06
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,4R,7R,10R)-5-methyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile
CID 124909977
methyl (1R,4S,7R,10R)-5,5,6,6-tetracyanotricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate
CID 124919456
3-phenyltricyclo[3.2.2.02,4]non-8-ene-3,6,6,7,7-pentacarbonitrile
CID 606327
6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile
CID 90482330
(1S,4R,7S,10R)-6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile
CID 94037159
(1R,4S,7S,10S)-6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile
CID 100896101
(1R,4S)-7-methoxytricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile
CID 94037177
(1S,4S)-7-methoxytricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile
CID 94037178
(1R,2R,5S)-2,4-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-1,8,8-tricarbonitrile
CID 177392826
(1S,4S,5S)-4,9-dimethyl-3-oxo-2-azabicyclo[3.2.2]non-8-ene-6,6,7,7-tetracarbonitrile
CID 98553520
methyl 8,8,9,9-tetracyano-3-methyl-2-azabicyclo[3.2.2]nona-3,6-diene-2-carboxylate
CID 90481961
methyl 8,8,9,9-tetracyano-7-methyl-2-azabicyclo[3.2.2]nona-3,6-diene-2-carboxylate
CID 90481963

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6S)-3-methyltricyclo[4.2.2.02,5]deca-3,9-diene-7,7,8,8-tetracarbonitrile?
The IUPAC name of (1S,2S,5S,6S)-3-methyltricyclo[4.2.2.02,5]deca-3,9-diene-7,7,8,8-tetracarbonitrile (CID 98163417) is (1S,2S,5S,6S)-3-methyltricyclo[4.2.2.02,5]deca-3,9-diene-7,7,8,8-tetracarbonitrile.
What is the SMILES notation for (1S,2S,5S,6S)-3-methyltricyclo[4.2.2.02,5]deca-3,9-diene-7,7,8,8-tetracarbonitrile?
The canonical SMILES for (1S,2S,5S,6S)-3-methyltricyclo[4.2.2.02,5]deca-3,9-diene-7,7,8,8-tetracarbonitrile is CC1=C[C@H]2[C@H]1[C@@H]1C=C[C@@H]2C(C#N)(C#N)C1(C#N)C#N.
What is the InChIKey of (1S,2S,5S,6S)-3-methyltricyclo[4.2.2.02,5]deca-3,9-diene-7,7,8,8-tetracarbonitrile?
The InChIKey is HABBFKJMEGFPHD-VOAKCMCISA-N. The full InChI is InChI=1S/C15H10N4/c1-9-4-10-11-2-3-12(13(9)10)15(7-18,8-19)14(11,5-16)6-17/h2-4,10-13H,1H3/t10-,11+,12+,13+/m1/s1.
What are the key properties of (1S,2S,5S,6S)-3-methyltricyclo[4.2.2.02,5]deca-3,9-diene-7,7,8,8-tetracarbonitrile?
(1S,2S,5S,6S)-3-methyltricyclo[4.2.2.02,5]deca-3,9-diene-7,7,8,8-tetracarbonitrile has a molecular weight of 246.27 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6S)-3-methyltricyclo[4.2.2.02,5]deca-3,9-diene-7,7,8,8-tetracarbonitrile is sourced from PubChem (CID 98163417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).