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

C17H18N2O — CID 173470588

IUPAC(13E)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonitrile
SMILESC/C=C1\C2C=C(C)CC1(C#N)c1ccc(OC)nc1C2
InChIInChI=1S/C17H18N2O/c1-4-13-12-7-11(2)9-17(13,10-18)14-5-6-16(20-3)19-15(14)8-12/h4-7,12H,8-9H2,1-3H3/b13-4+
InChIKeySUMXYNQRESYIJP-YIXHJXPBSA-N
MW266.34 g/mol
LogP3.32
Rot. Bonds1

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

(13E)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonitrile (PubChem CID 173470588) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is (13E)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonitrile.

Molecular Properties

Compound Name(13E)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonitrile
PubChem CID173470588
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name(13E)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonitrile
SMILESC/C=C1\C2C=C(C)CC1(C#N)c1ccc(OC)nc1C2
InChIInChI=1S/C17H18N2O/c1-4-13-12-7-11(2)9-17(13,10-18)14-5-6-16(20-3)19-15(14)8-12/h4-7,12H,8-9H2,1-3H3/b13-4+
InChIKeySUMXYNQRESYIJP-YIXHJXPBSA-N
XLogP3.32
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (13E)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonitrile?
The IUPAC name of (13E)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonitrile (CID 173470588) is (13E)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonitrile.
What is the SMILES notation for (13E)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonitrile?
The canonical SMILES for (13E)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonitrile is C/C=C1\C2C=C(C)CC1(C#N)c1ccc(OC)nc1C2.
What is the InChIKey of (13E)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonitrile?
The InChIKey is SUMXYNQRESYIJP-YIXHJXPBSA-N. The full InChI is InChI=1S/C17H18N2O/c1-4-13-12-7-11(2)9-17(13,10-18)14-5-6-16(20-3)19-15(14)8-12/h4-7,12H,8-9H2,1-3H3/b13-4+.
What are the key properties of (13E)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonitrile?
(13E)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonitrile has a molecular weight of 266.34 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonitrile is sourced from PubChem (CID 173470588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).