(13E)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one

C15H17NO — CID 10198465

IUPAC(13E)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
SMILESC/C=C1\C2C=C(C)CC1c1ccc(=O)[nH]c1C2
InChIInChI=1S/C15H17NO/c1-3-11-10-6-9(2)7-13(11)12-4-5-15(17)16-14(12)8-10/h3-6,10,13H,7-8H2,1-2H3,(H,16,17)/b11-3+
InChIKeyPTZJKZAGQUPZHZ-QDEBKDIKSA-N
MW227.31 g/mol
LogP2.93
Rot. Bonds

About (13E)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one

(13E)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one (PubChem CID 10198465) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is (13E)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one.

Molecular Properties

Compound Name(13E)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
PubChem CID10198465
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name(13E)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
SMILESC/C=C1\C2C=C(C)CC1c1ccc(=O)[nH]c1C2
InChIInChI=1S/C15H17NO/c1-3-11-10-6-9(2)7-13(11)12-4-5-15(17)16-14(12)8-10/h3-6,10,13H,7-8H2,1-2H3,(H,16,17)/b11-3+
InChIKeyPTZJKZAGQUPZHZ-QDEBKDIKSA-N
XLogP2.93
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?
The IUPAC name of (13E)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one (CID 10198465) is (13E)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one.
What is the SMILES notation for (13E)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?
The canonical SMILES for (13E)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one is C/C=C1\C2C=C(C)CC1c1ccc(=O)[nH]c1C2.
What is the InChIKey of (13E)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?
The InChIKey is PTZJKZAGQUPZHZ-QDEBKDIKSA-N. The full InChI is InChI=1S/C15H17NO/c1-3-11-10-6-9(2)7-13(11)12-4-5-15(17)16-14(12)8-10/h3-6,10,13H,7-8H2,1-2H3,(H,16,17)/b11-3+.
What are the key properties of (13E)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?
(13E)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one has a molecular weight of 227.31 g/mol, XLogP of 2.93, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one is sourced from PubChem (CID 10198465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).