(1R,9R,13E)-13-ethylidene-5,11-dimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonitrile

C17H18N2 — CID 157343287

IUPAC(1R,9R,13E)-13-ethylidene-5,11-dimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonitrile
SMILESC/C=C1\[C@H]2C=C(C)C[C@]1(C#N)c1ccc(C)nc1C2
InChIInChI=1S/C17H18N2/c1-4-14-13-7-11(2)9-17(14,10-18)15-6-5-12(3)19-16(15)8-13/h4-7,13H,8-9H2,1-3H3/b14-4+/t13-,17+/m0/s1
InChIKeyBGQQUMWEHAREFV-NPYPHWNHSA-N
MW250.34 g/mol
LogP3.62
Rot. Bonds

About (1R,9R,13E)-13-ethylidene-5,11-dimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonitrile

(1R,9R,13E)-13-ethylidene-5,11-dimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonitrile (PubChem CID 157343287) has the molecular formula C17H18N2 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1R,9R,13E)-13-ethylidene-5,11-dimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonitrile.

Molecular Properties

Compound Name(1R,9R,13E)-13-ethylidene-5,11-dimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonitrile
PubChem CID157343287
Molecular FormulaC17H18N2
Molecular Weight250.34 g/mol
Exact Mass250.15
IUPAC Name(1R,9R,13E)-13-ethylidene-5,11-dimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonitrile
SMILESC/C=C1\[C@H]2C=C(C)C[C@]1(C#N)c1ccc(C)nc1C2
InChIInChI=1S/C17H18N2/c1-4-14-13-7-11(2)9-17(14,10-18)15-6-5-12(3)19-16(15)8-13/h4-7,13H,8-9H2,1-3H3/b14-4+/t13-,17+/m0/s1
InChIKeyBGQQUMWEHAREFV-NPYPHWNHSA-N
XLogP3.62
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,13E)-13-ethylidene-5,11-dimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonitrile?
The IUPAC name of (1R,9R,13E)-13-ethylidene-5,11-dimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonitrile (CID 157343287) is (1R,9R,13E)-13-ethylidene-5,11-dimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonitrile.
What is the SMILES notation for (1R,9R,13E)-13-ethylidene-5,11-dimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonitrile?
The canonical SMILES for (1R,9R,13E)-13-ethylidene-5,11-dimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonitrile is C/C=C1\[C@H]2C=C(C)C[C@]1(C#N)c1ccc(C)nc1C2.
What is the InChIKey of (1R,9R,13E)-13-ethylidene-5,11-dimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonitrile?
The InChIKey is BGQQUMWEHAREFV-NPYPHWNHSA-N. The full InChI is InChI=1S/C17H18N2/c1-4-14-13-7-11(2)9-17(14,10-18)15-6-5-12(3)19-16(15)8-13/h4-7,13H,8-9H2,1-3H3/b14-4+/t13-,17+/m0/s1.
What are the key properties of (1R,9R,13E)-13-ethylidene-5,11-dimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonitrile?
(1R,9R,13E)-13-ethylidene-5,11-dimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonitrile has a molecular weight of 250.34 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,13E)-13-ethylidene-5,11-dimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonitrile is sourced from PubChem (CID 157343287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).