methyl 2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylate

C13H13NO3 — CID 116993329

IUPACmethyl 2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylate
SMILESCOC(=O)c1cc2c3c(c1)CC(=O)N3CCC2
InChIInChI=1S/C13H13NO3/c1-17-13(16)10-5-8-3-2-4-14-11(15)7-9(6-10)12(8)14/h5-6H,2-4,7H2,1H3
InChIKeyYWMSVWIYDYJJDP-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.31
Rot. Bonds1

About methyl 2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylate

methyl 2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylate (PubChem CID 116993329) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl 2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylate
PubChem CID116993329
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Namemethyl 2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylate
SMILESCOC(=O)c1cc2c3c(c1)CC(=O)N3CCC2
InChIInChI=1S/C13H13NO3/c1-17-13(16)10-5-8-3-2-4-14-11(15)7-9(6-10)12(8)14/h5-6H,2-4,7H2,1H3
InChIKeyYWMSVWIYDYJJDP-UHFFFAOYSA-N
XLogP1.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylate with MolForge

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Related Compounds

ethyl 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate
CID 116993198
6-(2-oxopropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 116993333
N,N-diethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide
CID 110384283
3,5-dimethyl-N-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzamide
CID 7526524
N-(4-ethylphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide
CID 110384310
2-ethoxy-N-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)acetamide
CID 7526527
methyl 8-methyl-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]-3,4-dihydro-2H-quinoline-6-carboxylate
CID 136560807
N-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)methanesulfonamide
CID 7161323
3,4-dimethyl-N-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzamide
CID 7384436
N-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentanamide
CID 7526529
N-(4-chlorophenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide
CID 110384316
N-[2-(2-methoxyphenyl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide
CID 110384258

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylate?
The IUPAC name of methyl 2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylate (CID 116993329) is methyl 2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylate.
What is the SMILES notation for methyl 2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylate?
The canonical SMILES for methyl 2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylate is COC(=O)c1cc2c3c(c1)CC(=O)N3CCC2.
What is the InChIKey of methyl 2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylate?
The InChIKey is YWMSVWIYDYJJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-17-13(16)10-5-8-3-2-4-14-11(15)7-9(6-10)12(8)14/h5-6H,2-4,7H2,1H3.
What are the key properties of methyl 2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylate?
methyl 2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylate is sourced from PubChem (CID 116993329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).