ethyl 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate

C15H12N2O2 — CID 19261490

IUPACethyl 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate
SMILESCCOC(=O)C=C1c2cccnc2-c2ncccc21
InChIInChI=1S/C15H12N2O2/c1-2-19-13(18)9-12-10-5-3-7-16-14(10)15-11(12)6-4-8-17-15/h3-9H,2H2,1H3
InChIKeyUBANHWIXQYTJCN-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.45
Rot. Bonds2

About ethyl 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate

ethyl 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate (PubChem CID 19261490) has the molecular formula C15H12N2O2 and a molecular weight of 252.27 g/mol. Its IUPAC name is ethyl 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate.

Molecular Properties

Compound Nameethyl 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate
PubChem CID19261490
Molecular FormulaC15H12N2O2
Molecular Weight252.27 g/mol
Exact Mass252.09
IUPAC Nameethyl 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate
SMILESCCOC(=O)C=C1c2cccnc2-c2ncccc21
InChIInChI=1S/C15H12N2O2/c1-2-19-13(18)9-12-10-5-3-7-16-14(10)15-11(12)6-4-8-17-15/h3-9H,2H2,1H3
InChIKeyUBANHWIXQYTJCN-UHFFFAOYSA-N
XLogP2.45
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)acetate
CID 172740654
ethyl (2E)-2-(6,7-dihydrocyclopenta[b]pyridin-5-ylidene)acetate
CID 146584592
(2Z)-2-(9-methylindeno[1,2-b]pyridin-5-ylidene)acetic acid
CID 82578871
ethyl 3-hydroxy-3-(3-methyl-2-pyridinyl)prop-2-enoate
CID 170923978
ethyl (2Z)-2-(3-oxoisoindol-1-ylidene)acetate
CID 139094769
ethyl (E)-3-pyridin-2-ylbut-2-enoate
CID 22236931
ethyl 2-(2-chlorophenyl)pyridine-3-carboxylate
CID 54268736
ethyl 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetate
CID 15744738
ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate
CID 102051602
ethyl 2-[1-(2,2-dimethylpropyl)-2-oxoindol-3-ylidene]acetate
CID 76656040
ethyl 3-(3-chloro-2-pyridinyl)prop-2-enoate
CID 58678578
ethyl 3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoate
CID 76681112

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate?
The IUPAC name of ethyl 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate (CID 19261490) is ethyl 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate.
What is the SMILES notation for ethyl 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate?
The canonical SMILES for ethyl 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate is CCOC(=O)C=C1c2cccnc2-c2ncccc21.
What is the InChIKey of ethyl 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate?
The InChIKey is UBANHWIXQYTJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2/c1-2-19-13(18)9-12-10-5-3-7-16-14(10)15-11(12)6-4-8-17-15/h3-9H,2H2,1H3.
What are the key properties of ethyl 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate?
ethyl 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate has a molecular weight of 252.27 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate is sourced from PubChem (CID 19261490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).