4-chloro-5-ethyl-11-oxa-3,8-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene

C12H13ClN2O — CID 166881297

IUPAC4-chloro-5-ethyl-11-oxa-3,8-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
SMILESCCc1cc2[nH]c3c(c2nc1Cl)CCOC3
InChIInChI=1S/C12H13ClN2O/c1-2-7-5-9-11(15-12(7)13)8-3-4-16-6-10(8)14-9/h5,14H,2-4,6H2,1H3
InChIKeyGNWIOCHCJODFON-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.85
Rot. Bonds1

About 4-chloro-5-ethyl-11-oxa-3,8-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene

4-chloro-5-ethyl-11-oxa-3,8-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (PubChem CID 166881297) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 4-chloro-5-ethyl-11-oxa-3,8-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene.

Molecular Properties

Compound Name4-chloro-5-ethyl-11-oxa-3,8-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
PubChem CID166881297
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name4-chloro-5-ethyl-11-oxa-3,8-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
SMILESCCc1cc2[nH]c3c(c2nc1Cl)CCOC3
InChIInChI=1S/C12H13ClN2O/c1-2-7-5-9-11(15-12(7)13)8-3-4-16-6-10(8)14-9/h5,14H,2-4,6H2,1H3
InChIKeyGNWIOCHCJODFON-UHFFFAOYSA-N
XLogP2.85
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-ethyl-11-oxa-3,8-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The IUPAC name of 4-chloro-5-ethyl-11-oxa-3,8-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (CID 166881297) is 4-chloro-5-ethyl-11-oxa-3,8-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene.
What is the SMILES notation for 4-chloro-5-ethyl-11-oxa-3,8-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The canonical SMILES for 4-chloro-5-ethyl-11-oxa-3,8-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is CCc1cc2[nH]c3c(c2nc1Cl)CCOC3.
What is the InChIKey of 4-chloro-5-ethyl-11-oxa-3,8-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The InChIKey is GNWIOCHCJODFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-2-7-5-9-11(15-12(7)13)8-3-4-16-6-10(8)14-9/h5,14H,2-4,6H2,1H3.
What are the key properties of 4-chloro-5-ethyl-11-oxa-3,8-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
4-chloro-5-ethyl-11-oxa-3,8-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene has a molecular weight of 236.70 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-ethyl-11-oxa-3,8-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is sourced from PubChem (CID 166881297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).