11-chloro-5-ethoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

C12H10ClN3O — CID 134189445

IUPAC11-chloro-5-ethoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCCOc1cc2[nH]c3nc(Cl)ccc3c2cn1
InChIInChI=1S/C12H10ClN3O/c1-2-17-11-5-9-8(6-14-11)7-3-4-10(13)16-12(7)15-9/h3-6H,2H2,1H3,(H,15,16)
InChIKeyNCJJUTKBVIRMMM-UHFFFAOYSA-N
MW247.69 g/mol
LogP3.16
Rot. Bonds2

About 11-chloro-5-ethoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

11-chloro-5-ethoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 134189445) has the molecular formula C12H10ClN3O and a molecular weight of 247.69 g/mol. Its IUPAC name is 11-chloro-5-ethoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name11-chloro-5-ethoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID134189445
Molecular FormulaC12H10ClN3O
Molecular Weight247.69 g/mol
Exact Mass247.05
IUPAC Name11-chloro-5-ethoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCCOc1cc2[nH]c3nc(Cl)ccc3c2cn1
InChIInChI=1S/C12H10ClN3O/c1-2-17-11-5-9-8(6-14-11)7-3-4-10(13)16-12(7)15-9/h3-6H,2H2,1H3,(H,15,16)
InChIKeyNCJJUTKBVIRMMM-UHFFFAOYSA-N
XLogP3.16
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.69
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 122446291
7-ethoxy-1H-1,6-naphthyridin-4-one
CID 133062384
1-(2-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-[1-(diethylamino)ethylsulfanyl]ethanone
CID 87554665
2-chloro-9H-pyrido[2,3-b]indole-6-carbaldehyde
CID 87140887
5-chloro-2-ethoxypyridine
CID 4738274
2-chloro-7-fluoro-9H-pyrimido[4,5-b]indole
CID 170973177
2-(2-amino-2-methylpropyl)sulfanyl-1-(2-chloro-9H-pyrido[2,3-b]indol-6-yl)ethanone
CID 87554755
6-chloro-2-ethoxyimidazo[1,2-b]pyridazine
CID 14088205
2-chloro-6-(2-nitrophenyl)-9H-pyrido[2,3-b]indole
CID 87140987
6-chloro-3-ethoxy-2-iodopyridine
CID 131160453
6-chloro-7-ethoxy-9H-pyrido[3,4-b]indole
CID 141129553
7-chloro-3-ethyl-1H-1,8-naphthyridin-2-one
CID 170566529

Frequently Asked Questions

What is the IUPAC name of 11-chloro-5-ethoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of 11-chloro-5-ethoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 134189445) is 11-chloro-5-ethoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for 11-chloro-5-ethoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for 11-chloro-5-ethoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is CCOc1cc2[nH]c3nc(Cl)ccc3c2cn1.
What is the InChIKey of 11-chloro-5-ethoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is NCJJUTKBVIRMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O/c1-2-17-11-5-9-8(6-14-11)7-3-4-10(13)16-12(7)15-9/h3-6H,2H2,1H3,(H,15,16).
What are the key properties of 11-chloro-5-ethoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
11-chloro-5-ethoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 247.69 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-5-ethoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 134189445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).