dimethyl 11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate

C14H11NO4 — CID 12581063

IUPACdimethyl 11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2ccc3cccc1n32
InChIInChI=1S/C14H11NO4/c1-18-13(16)11-9-5-3-4-8-6-7-10(15(8)9)12(11)14(17)19-2/h3-7H,1-2H3
InChIKeySPNFLHHQUYCGQO-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.10
Rot. Bonds2

About dimethyl 11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate

dimethyl 11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate (PubChem CID 12581063) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is dimethyl 11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate
PubChem CID12581063
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Namedimethyl 11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2ccc3cccc1n32
InChIInChI=1S/C14H11NO4/c1-18-13(16)11-9-5-3-4-8-6-7-10(15(8)9)12(11)14(17)19-2/h3-7H,1-2H3
InChIKeySPNFLHHQUYCGQO-UHFFFAOYSA-N
XLogP2.10
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate?
The IUPAC name of dimethyl 11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate (CID 12581063) is dimethyl 11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate is COC(=O)c1c(C(=O)OC)c2ccc3cccc1n32.
What is the InChIKey of dimethyl 11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate?
The InChIKey is SPNFLHHQUYCGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4/c1-18-13(16)11-9-5-3-4-8-6-7-10(15(8)9)12(11)14(17)19-2/h3-7H,1-2H3.
What are the key properties of dimethyl 11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate?
dimethyl 11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate has a molecular weight of 257.25 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate is sourced from PubChem (CID 12581063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).