ethyl 2-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)acetate

C18H17NO2 — CID 172740654

IUPACethyl 2-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)acetate
SMILESCCOC(=O)C=C1c2ccccc2CCc2cccnc21
InChIInChI=1S/C18H17NO2/c1-2-21-17(20)12-16-15-8-4-3-6-13(15)9-10-14-7-5-11-19-18(14)16/h3-8,11-12H,2,9-10H2,1H3
InChIKeyJAYPURVJJDQFAZ-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.17
Rot. Bonds2

About ethyl 2-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)acetate

ethyl 2-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)acetate (PubChem CID 172740654) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl 2-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl 2-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)acetate
PubChem CID172740654
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Nameethyl 2-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)acetate
SMILESCCOC(=O)C=C1c2ccccc2CCc2cccnc21
InChIInChI=1S/C18H17NO2/c1-2-21-17(20)12-16-15-8-4-3-6-13(15)9-10-14-7-5-11-19-18(14)16/h3-8,11-12H,2,9-10H2,1H3
InChIKeyJAYPURVJJDQFAZ-UHFFFAOYSA-N
XLogP3.17
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl (2Z)-2-(2,2-dimethyl-4,5-dihydro-1H-2-benzosilepin-3-ylidene)acetate
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CID 89157201
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CID 14885603
ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;ethyl formate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)acetate?
The IUPAC name of ethyl 2-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)acetate (CID 172740654) is ethyl 2-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)acetate.
What is the SMILES notation for ethyl 2-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)acetate?
The canonical SMILES for ethyl 2-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)acetate is CCOC(=O)C=C1c2ccccc2CCc2cccnc21.
What is the InChIKey of ethyl 2-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)acetate?
The InChIKey is JAYPURVJJDQFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-2-21-17(20)12-16-15-8-4-3-6-13(15)9-10-14-7-5-11-19-18(14)16/h3-8,11-12H,2,9-10H2,1H3.
What are the key properties of ethyl 2-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)acetate?
ethyl 2-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)acetate has a molecular weight of 279.34 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)acetate is sourced from PubChem (CID 172740654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).