ethyl 2,3-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-6-carboxylate

C13H12N2O2 — CID 140995621

IUPACethyl 2,3-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-6-carboxylate
SMILESCCOC(=O)c1cc2c3c(cccc3c1)NN2
InChIInChI=1S/C13H12N2O2/c1-2-17-13(16)9-6-8-4-3-5-10-12(8)11(7-9)15-14-10/h3-7,14-15H,2H2,1H3
InChIKeyOMNMEPBRWZQCFR-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.77
Rot. Bonds2

About ethyl 2,3-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-6-carboxylate

ethyl 2,3-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-6-carboxylate (PubChem CID 140995621) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is ethyl 2,3-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,3-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-6-carboxylate
PubChem CID140995621
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Nameethyl 2,3-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-6-carboxylate
SMILESCCOC(=O)c1cc2c3c(cccc3c1)NN2
InChIInChI=1S/C13H12N2O2/c1-2-17-13(16)9-6-8-4-3-5-10-12(8)11(7-9)15-14-10/h3-7,14-15H,2H2,1H3
InChIKeyOMNMEPBRWZQCFR-UHFFFAOYSA-N
XLogP2.77
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 2,3-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-6-carboxylate with MolForge

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Related Compounds

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CID 158100580
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ethyl 8-fluoroquinoline-3-carboxylate
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ethyl 6-aminonaphthalene-2-carboxylate
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ethyl 2-oxo-1H-quinoline-7-carboxylate
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ethyl 3-acetamidobenzoate
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CID 2337
CID 158970570
CID 158970570

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-6-carboxylate?
The IUPAC name of ethyl 2,3-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-6-carboxylate (CID 140995621) is ethyl 2,3-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-6-carboxylate.
What is the SMILES notation for ethyl 2,3-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-6-carboxylate?
The canonical SMILES for ethyl 2,3-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-6-carboxylate is CCOC(=O)c1cc2c3c(cccc3c1)NN2.
What is the InChIKey of ethyl 2,3-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-6-carboxylate?
The InChIKey is OMNMEPBRWZQCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-2-17-13(16)9-6-8-4-3-5-10-12(8)11(7-9)15-14-10/h3-7,14-15H,2H2,1H3.
What are the key properties of ethyl 2,3-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-6-carboxylate?
ethyl 2,3-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-6-carboxylate has a molecular weight of 228.25 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-6-carboxylate is sourced from PubChem (CID 140995621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).