(13E)-13-ethylidene-1,11-dimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one

C16H19NO — CID 58854634

IUPAC(13E)-13-ethylidene-1,11-dimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
SMILESC/C=C1\C2C=C(C)CC1(C)c1ccc(=O)[nH]c1C2
InChIInChI=1S/C16H19NO/c1-4-12-11-7-10(2)9-16(12,3)13-5-6-15(18)17-14(13)8-11/h4-7,11H,8-9H2,1-3H3,(H,17,18)/b12-4+
InChIKeyBGPZVWWTDKYNRP-UUILKARUSA-N
MW241.33 g/mol
LogP3.10
Rot. Bonds

About (13E)-13-ethylidene-1,11-dimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one

(13E)-13-ethylidene-1,11-dimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one (PubChem CID 58854634) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is (13E)-13-ethylidene-1,11-dimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one.

Molecular Properties

Compound Name(13E)-13-ethylidene-1,11-dimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
PubChem CID58854634
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name(13E)-13-ethylidene-1,11-dimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
SMILESC/C=C1\C2C=C(C)CC1(C)c1ccc(=O)[nH]c1C2
InChIInChI=1S/C16H19NO/c1-4-12-11-7-10(2)9-16(12,3)13-5-6-15(18)17-14(13)8-11/h4-7,11H,8-9H2,1-3H3,(H,17,18)/b12-4+
InChIKeyBGPZVWWTDKYNRP-UUILKARUSA-N
XLogP3.10
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (13E)-13-ethylidene-1,11-dimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?
The IUPAC name of (13E)-13-ethylidene-1,11-dimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one (CID 58854634) is (13E)-13-ethylidene-1,11-dimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one.
What is the SMILES notation for (13E)-13-ethylidene-1,11-dimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?
The canonical SMILES for (13E)-13-ethylidene-1,11-dimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one is C/C=C1\C2C=C(C)CC1(C)c1ccc(=O)[nH]c1C2.
What is the InChIKey of (13E)-13-ethylidene-1,11-dimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?
The InChIKey is BGPZVWWTDKYNRP-UUILKARUSA-N. The full InChI is InChI=1S/C16H19NO/c1-4-12-11-7-10(2)9-16(12,3)13-5-6-15(18)17-14(13)8-11/h4-7,11H,8-9H2,1-3H3,(H,17,18)/b12-4+.
What are the key properties of (13E)-13-ethylidene-1,11-dimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?
(13E)-13-ethylidene-1,11-dimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one has a molecular weight of 241.33 g/mol, XLogP of 3.10, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-13-ethylidene-1,11-dimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one is sourced from PubChem (CID 58854634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).