ethyl 4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene-3-carboxylate

C11H10N4O2 — CID 135393620

IUPACethyl 4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene-3-carboxylate
SMILESCCOC(=O)c1ncn2ccn3nccc3c12
InChIInChI=1S/C11H10N4O2/c1-2-17-11(16)9-10-8-3-4-13-15(8)6-5-14(10)7-12-9/h3-7H,2H2,1H3
InChIKeyMDRKOBZKNRKPHJ-UHFFFAOYSA-N
MW230.23 g/mol
LogP1.16
Rot. Bonds2

About ethyl 4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene-3-carboxylate

ethyl 4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene-3-carboxylate (PubChem CID 135393620) has the molecular formula C11H10N4O2 and a molecular weight of 230.23 g/mol. Its IUPAC name is ethyl 4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene-3-carboxylate
PubChem CID135393620
Molecular FormulaC11H10N4O2
Molecular Weight230.23 g/mol
Exact Mass230.08
IUPAC Nameethyl 4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene-3-carboxylate
SMILESCCOC(=O)c1ncn2ccn3nccc3c12
InChIInChI=1S/C11H10N4O2/c1-2-17-11(16)9-10-8-3-4-13-15(8)6-5-14(10)7-12-9/h3-7H,2H2,1H3
InChIKeyMDRKOBZKNRKPHJ-UHFFFAOYSA-N
XLogP1.16
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene-3-carboxylate with MolForge

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Related Compounds

2-Pyrazol-1-ylethyl 3-(4-fluorophenyl)imidazole-4-carboxylate
CID 56178024
(1-Phenylpyrazol-3-yl)methyl 3-(4-fluorophenyl)imidazole-4-carboxylate
CID 56285633
[1-(Difluoromethyl)imidazol-2-yl]methyl 6-pyrazol-1-ylpyridine-2-carboxylate
CID 72130566
Ethyl 1-(3-fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate
CID 103115640
Ethyl 5-(3-methylimidazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylate
CID 103115709
Ethyl 1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate
CID 103115903
Ethyl 1-(2-fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate
CID 103116017
2-(2-Methylimidazol-1-yl)ethyl 1-(2-fluorophenyl)pyrazole-3-carboxylate
CID 166196725
Ethyl 2,4,8,9-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene-5-carboxylate
CID 20093924
ethyl 5-(1-methyl-1H-imidazol-4-yl)-1-(6-methyl-3-pyridyl)-1H-pyrazole-3-carboxylate
CID 23143662
6-Pyrazol-1-yl-imidazo[1,2-a]pyridine-2-carboxylic acid ethyl ester
CID 59376274
Ethyl 5-(1-methylimidazol-4-yl)-1-pyridin-3-ylpyrazole-3-carboxylate
CID 59684404

Frequently Asked Questions

What is the IUPAC name of ethyl 4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene-3-carboxylate?
The IUPAC name of ethyl 4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene-3-carboxylate (CID 135393620) is ethyl 4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene-3-carboxylate.
What is the SMILES notation for ethyl 4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene-3-carboxylate?
The canonical SMILES for ethyl 4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene-3-carboxylate is CCOC(=O)c1ncn2ccn3nccc3c12.
What is the InChIKey of ethyl 4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene-3-carboxylate?
The InChIKey is MDRKOBZKNRKPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2/c1-2-17-11(16)9-10-8-3-4-13-15(8)6-5-14(10)7-12-9/h3-7H,2H2,1H3.
What are the key properties of ethyl 4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene-3-carboxylate?
ethyl 4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene-3-carboxylate has a molecular weight of 230.23 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene-3-carboxylate is sourced from PubChem (CID 135393620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).