(1R,8R,12R)-1-methoxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-12-carbonitrile

C14H13NO — CID 101119282

IUPAC(1R,8R,12R)-1-methoxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-12-carbonitrile
SMILESCO[C@@]12CC=C[C@@H](c3ccccc31)[C@@H]2C#N
InChIInChI=1S/C14H13NO/c1-16-14-8-4-6-11(13(14)9-15)10-5-2-3-7-12(10)14/h2-7,11,13H,8H2,1H3/t11-,13-,14-/m0/s1
InChIKeyLXHQXBIHWGGJGE-UBHSHLNASA-N
MW211.26 g/mol
LogP2.73
Rot. Bonds1

About (1R,8R,12R)-1-methoxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-12-carbonitrile

(1R,8R,12R)-1-methoxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-12-carbonitrile (PubChem CID 101119282) has the molecular formula C14H13NO and a molecular weight of 211.26 g/mol. Its IUPAC name is (1R,8R,12R)-1-methoxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-12-carbonitrile.

Molecular Properties

Compound Name(1R,8R,12R)-1-methoxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-12-carbonitrile
PubChem CID101119282
Molecular FormulaC14H13NO
Molecular Weight211.26 g/mol
Exact Mass211.10
IUPAC Name(1R,8R,12R)-1-methoxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-12-carbonitrile
SMILESCO[C@@]12CC=C[C@@H](c3ccccc31)[C@@H]2C#N
InChIInChI=1S/C14H13NO/c1-16-14-8-4-6-11(13(14)9-15)10-5-2-3-7-12(10)14/h2-7,11,13H,8H2,1H3/t11-,13-,14-/m0/s1
InChIKeyLXHQXBIHWGGJGE-UBHSHLNASA-N
XLogP2.73
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-ethynyl-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
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Frequently Asked Questions

What is the IUPAC name of (1R,8R,12R)-1-methoxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-12-carbonitrile?
The IUPAC name of (1R,8R,12R)-1-methoxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-12-carbonitrile (CID 101119282) is (1R,8R,12R)-1-methoxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-12-carbonitrile.
What is the SMILES notation for (1R,8R,12R)-1-methoxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-12-carbonitrile?
The canonical SMILES for (1R,8R,12R)-1-methoxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-12-carbonitrile is CO[C@@]12CC=C[C@@H](c3ccccc31)[C@@H]2C#N.
What is the InChIKey of (1R,8R,12R)-1-methoxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-12-carbonitrile?
The InChIKey is LXHQXBIHWGGJGE-UBHSHLNASA-N. The full InChI is InChI=1S/C14H13NO/c1-16-14-8-4-6-11(13(14)9-15)10-5-2-3-7-12(10)14/h2-7,11,13H,8H2,1H3/t11-,13-,14-/m0/s1.
What are the key properties of (1R,8R,12R)-1-methoxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-12-carbonitrile?
(1R,8R,12R)-1-methoxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-12-carbonitrile has a molecular weight of 211.26 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,12R)-1-methoxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-12-carbonitrile is sourced from PubChem (CID 101119282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).