methyl 7-azatricyclo[9.4.0.03,8]pentadeca-1,3,5,8,10,12,14-heptaene-13-carboxylate

C16H13NO2 — CID 87846028

IUPACmethyl 7-azatricyclo[9.4.0.03,8]pentadeca-1,3,5,8,10,12,14-heptaene-13-carboxylate
SMILESCOC(=O)c1ccc2c(c1)=CC=C1NC=CC=C1C=2
InChIInChI=1S/C16H13NO2/c1-19-16(18)14-5-4-11-9-13-3-2-8-17-15(13)7-6-12(11)10-14/h2-10,17H,1H3
InChIKeyNXHKITNQSPRIPV-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.98
Rot. Bonds1

About methyl 7-azatricyclo[9.4.0.03,8]pentadeca-1,3,5,8,10,12,14-heptaene-13-carboxylate

methyl 7-azatricyclo[9.4.0.03,8]pentadeca-1,3,5,8,10,12,14-heptaene-13-carboxylate (PubChem CID 87846028) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 7-azatricyclo[9.4.0.03,8]pentadeca-1,3,5,8,10,12,14-heptaene-13-carboxylate.

Molecular Properties

Compound Namemethyl 7-azatricyclo[9.4.0.03,8]pentadeca-1,3,5,8,10,12,14-heptaene-13-carboxylate
PubChem CID87846028
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Namemethyl 7-azatricyclo[9.4.0.03,8]pentadeca-1,3,5,8,10,12,14-heptaene-13-carboxylate
SMILESCOC(=O)c1ccc2c(c1)=CC=C1NC=CC=C1C=2
InChIInChI=1S/C16H13NO2/c1-19-16(18)14-5-4-11-9-13-3-2-8-17-15(13)7-6-12(11)10-14/h2-10,17H,1H3
InChIKeyNXHKITNQSPRIPV-UHFFFAOYSA-N
XLogP0.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 7-azatricyclo[9.4.0.03,8]pentadeca-1,3,5,8,10,12,14-heptaene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-azatricyclo[9.4.0.03,8]pentadeca-1,3,5,8,10,12,14-heptaene-13-carboxylate?
The IUPAC name of methyl 7-azatricyclo[9.4.0.03,8]pentadeca-1,3,5,8,10,12,14-heptaene-13-carboxylate (CID 87846028) is methyl 7-azatricyclo[9.4.0.03,8]pentadeca-1,3,5,8,10,12,14-heptaene-13-carboxylate.
What is the SMILES notation for methyl 7-azatricyclo[9.4.0.03,8]pentadeca-1,3,5,8,10,12,14-heptaene-13-carboxylate?
The canonical SMILES for methyl 7-azatricyclo[9.4.0.03,8]pentadeca-1,3,5,8,10,12,14-heptaene-13-carboxylate is COC(=O)c1ccc2c(c1)=CC=C1NC=CC=C1C=2.
What is the InChIKey of methyl 7-azatricyclo[9.4.0.03,8]pentadeca-1,3,5,8,10,12,14-heptaene-13-carboxylate?
The InChIKey is NXHKITNQSPRIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-19-16(18)14-5-4-11-9-13-3-2-8-17-15(13)7-6-12(11)10-14/h2-10,17H,1H3.
What are the key properties of methyl 7-azatricyclo[9.4.0.03,8]pentadeca-1,3,5,8,10,12,14-heptaene-13-carboxylate?
methyl 7-azatricyclo[9.4.0.03,8]pentadeca-1,3,5,8,10,12,14-heptaene-13-carboxylate has a molecular weight of 251.28 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-azatricyclo[9.4.0.03,8]pentadeca-1,3,5,8,10,12,14-heptaene-13-carboxylate is sourced from PubChem (CID 87846028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).