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

C13H13ClN2O2 — CID 53015541

IUPAC5-chloro-N,N-dimethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
SMILESCN(C)C(=O)c1cc2c(Cl)ccc3c2n1CCO3
InChIInChI=1S/C13H13ClN2O2/c1-15(2)13(17)10-7-8-9(14)3-4-11-12(8)16(10)5-6-18-11/h3-4,7H,5-6H2,1-2H3
InChIKeyGGIPMPHDXUFDSV-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.39
Rot. Bonds1

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

5-chloro-N,N-dimethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (PubChem CID 53015541) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 5-chloro-N,N-dimethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N,N-dimethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
PubChem CID53015541
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name5-chloro-N,N-dimethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
SMILESCN(C)C(=O)c1cc2c(Cl)ccc3c2n1CCO3
InChIInChI=1S/C13H13ClN2O2/c1-15(2)13(17)10-7-8-9(14)3-4-11-12(8)16(10)5-6-18-11/h3-4,7H,5-6H2,1-2H3
InChIKeyGGIPMPHDXUFDSV-UHFFFAOYSA-N
XLogP2.39
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N,N-dimethyl-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,N-dimethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (CID 53015541) is 5-chloro-N,N-dimethyl-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,N-dimethyl-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,N-dimethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is CN(C)C(=O)c1cc2c(Cl)ccc3c2n1CCO3.
What is the InChIKey of 5-chloro-N,N-dimethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The InChIKey is GGIPMPHDXUFDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-15(2)13(17)10-7-8-9(14)3-4-11-12(8)16(10)5-6-18-11/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 5-chloro-N,N-dimethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
5-chloro-N,N-dimethyl-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 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N,N-dimethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is sourced from PubChem (CID 53015541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).