5-chloro-N-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide

C13H13ClN2O2 — CID 53015557

IUPAC5-chloro-N-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
SMILESCCNC(=O)c1cc2c(Cl)ccc3c2n1CCO3
InChIInChI=1S/C13H13ClN2O2/c1-2-15-13(17)10-7-8-9(14)3-4-11-12(8)16(10)5-6-18-11/h3-4,7H,2,5-6H2,1H3,(H,15,17)
InChIKeyXVNNAMPYVHGVND-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.44
Rot. Bonds2

About 5-chloro-N-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide

5-chloro-N-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (PubChem CID 53015557) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 5-chloro-N-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
PubChem CID53015557
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name5-chloro-N-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
SMILESCCNC(=O)c1cc2c(Cl)ccc3c2n1CCO3
InChIInChI=1S/C13H13ClN2O2/c1-2-15-13(17)10-7-8-9(14)3-4-11-12(8)16(10)5-6-18-11/h3-4,7H,2,5-6H2,1H3,(H,15,17)
InChIKeyXVNNAMPYVHGVND-UHFFFAOYSA-N
XLogP2.44
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The IUPAC name of 5-chloro-N-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (CID 53015557) is 5-chloro-N-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The canonical SMILES for 5-chloro-N-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is CCNC(=O)c1cc2c(Cl)ccc3c2n1CCO3.
What is the InChIKey of 5-chloro-N-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The InChIKey is XVNNAMPYVHGVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-2-15-13(17)10-7-8-9(14)3-4-11-12(8)16(10)5-6-18-11/h3-4,7H,2,5-6H2,1H3,(H,15,17).
What are the key properties of 5-chloro-N-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
5-chloro-N-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide has a molecular weight of 264.71 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is sourced from PubChem (CID 53015557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).