ethyl 8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylate

C12H16N2O2 — CID 167119327

IUPACethyl 8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1C1CC(C)(C2)C1
InChIInChI=1S/C12H16N2O2/c1-3-16-11(15)10-9-7-4-12(2,5-7)6-8(9)13-14-10/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeyFMYUIADSRVRAOA-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.03
Rot. Bonds2

About ethyl 8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylate

ethyl 8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylate (PubChem CID 167119327) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is ethyl 8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylate
PubChem CID167119327
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Nameethyl 8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1C1CC(C)(C2)C1
InChIInChI=1S/C12H16N2O2/c1-3-16-11(15)10-9-7-4-12(2,5-7)6-8(9)13-14-10/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeyFMYUIADSRVRAOA-UHFFFAOYSA-N
XLogP2.03
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate
CID 69059429
ethyl (2S,4R)-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate
CID 70966341
ethyl 4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine-3-carboxylate
CID 21056777
ethyl (4aS,5aR)-5-fluoro-5,5a-dimethyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylate
CID 156530006
ethyl (3S,6R)-6-methyl-9,10-diazatricyclo[6.3.0.03,6]undeca-1(8),4,10-triene-11-carboxylate
CID 156530012
ethane;ethyl 5-cyclopropyl-4-methyl-1H-pyrazole-3-carboxylate
CID 166528664
ethyl 4-oxo-5,6-dihydro-1H-cyclopenta[c]pyrazole-3-carboxylate
CID 131456675
ethyl (6R)-6-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate;hydrochloride
CID 163409902
ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 155731721
ethyl 5-amino-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate
CID 23005640
ethyl 4-oxo-1,5,6,7-tetrahydropyrazolo[3,4-c]pyridine-3-carboxylate
CID 141380718
ethane;ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 155731720

Frequently Asked Questions

What is the IUPAC name of ethyl 8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylate?
The IUPAC name of ethyl 8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylate (CID 167119327) is ethyl 8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylate.
What is the SMILES notation for ethyl 8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylate?
The canonical SMILES for ethyl 8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylate is CCOC(=O)c1n[nH]c2c1C1CC(C)(C2)C1.
What is the InChIKey of ethyl 8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylate?
The InChIKey is FMYUIADSRVRAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-3-16-11(15)10-9-7-4-12(2,5-7)6-8(9)13-14-10/h7H,3-6H2,1-2H3,(H,13,14).
What are the key properties of ethyl 8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylate?
ethyl 8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylate is sourced from PubChem (CID 167119327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).