ethyl 12-chloro-8-methyl-9-oxo-2,4,8,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylate

C14H13ClN4O3 — CID 71521516

IUPACethyl 12-chloro-8-methyl-9-oxo-2,4,8,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1CN(C)C(=O)c1nc(Cl)ccc1-2
InChIInChI=1S/C14H13ClN4O3/c1-3-22-14(21)12-9-6-18(2)13(20)11-8(19(9)7-16-12)4-5-10(15)17-11/h4-5,7H,3,6H2,1-2H3
InChIKeyKIGIKZUZMZPTKH-UHFFFAOYSA-N
MW320.74 g/mol
LogP1.68
Rot. Bonds2

About ethyl 12-chloro-8-methyl-9-oxo-2,4,8,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylate

ethyl 12-chloro-8-methyl-9-oxo-2,4,8,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylate (PubChem CID 71521516) has the molecular formula C14H13ClN4O3 and a molecular weight of 320.74 g/mol. Its IUPAC name is ethyl 12-chloro-8-methyl-9-oxo-2,4,8,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 12-chloro-8-methyl-9-oxo-2,4,8,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylate
PubChem CID71521516
Molecular FormulaC14H13ClN4O3
Molecular Weight320.74 g/mol
Exact Mass320.07
IUPAC Nameethyl 12-chloro-8-methyl-9-oxo-2,4,8,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1CN(C)C(=O)c1nc(Cl)ccc1-2
InChIInChI=1S/C14H13ClN4O3/c1-3-22-14(21)12-9-6-18(2)13(20)11-8(19(9)7-16-12)4-5-10(15)17-11/h4-5,7H,3,6H2,1-2H3
InChIKeyKIGIKZUZMZPTKH-UHFFFAOYSA-N
XLogP1.68
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.74
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 12-chloro-8-methyl-9-oxo-2,4,8,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 12-chloro-8-methyl-9-oxo-2,4,8,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylate?
The IUPAC name of ethyl 12-chloro-8-methyl-9-oxo-2,4,8,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylate (CID 71521516) is ethyl 12-chloro-8-methyl-9-oxo-2,4,8,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylate.
What is the SMILES notation for ethyl 12-chloro-8-methyl-9-oxo-2,4,8,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylate?
The canonical SMILES for ethyl 12-chloro-8-methyl-9-oxo-2,4,8,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylate is CCOC(=O)c1ncn2c1CN(C)C(=O)c1nc(Cl)ccc1-2.
What is the InChIKey of ethyl 12-chloro-8-methyl-9-oxo-2,4,8,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylate?
The InChIKey is KIGIKZUZMZPTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O3/c1-3-22-14(21)12-9-6-18(2)13(20)11-8(19(9)7-16-12)4-5-10(15)17-11/h4-5,7H,3,6H2,1-2H3.
What are the key properties of ethyl 12-chloro-8-methyl-9-oxo-2,4,8,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylate?
ethyl 12-chloro-8-methyl-9-oxo-2,4,8,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylate has a molecular weight of 320.74 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-chloro-8-methyl-9-oxo-2,4,8,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 71521516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).