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

C11H8ClN3O — CID 122446291

IUPAC11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCOc1cc2[nH]c3nc(Cl)ccc3c2cn1
InChIInChI=1S/C11H8ClN3O/c1-16-10-4-8-7(5-13-10)6-2-3-9(12)15-11(6)14-8/h2-5H,1H3,(H,14,15)
InChIKeyDTKRKRXZGMRAQW-UHFFFAOYSA-N
MW233.66 g/mol
LogP2.77
Rot. Bonds1

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

11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 122446291) has the molecular formula C11H8ClN3O and a molecular weight of 233.66 g/mol. Its IUPAC name is 11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID122446291
Molecular FormulaC11H8ClN3O
Molecular Weight233.66 g/mol
Exact Mass233.04
IUPAC Name11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCOc1cc2[nH]c3nc(Cl)ccc3c2cn1
InChIInChI=1S/C11H8ClN3O/c1-16-10-4-8-7(5-13-10)6-2-3-9(12)15-11(6)14-8/h2-5H,1H3,(H,14,15)
InChIKeyDTKRKRXZGMRAQW-UHFFFAOYSA-N
XLogP2.77
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.66
LogP ≤ 52.77
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-ethoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 134189445
5-(5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-11-yl)-N-methylpyridine-2-carboxamide
CID 122446277
3-chloro-6-methoxy-2-propan-2-yl-1H-pyrrolo[3,2-c]pyridine
CID 176573664
11-chloro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 122446298
2-chloro-9H-pyrido[2,3-b]indole-6-carbaldehyde
CID 87140887
2-chloro-7-fluoro-9H-pyrimido[4,5-b]indole
CID 170973177
3-iodo-6-methoxy-1H-pyrrolo[3,2-c]pyridine
CID 53412708
4-bromo-5-chloro-2-methoxypyridine
CID 70700260
11-(5-fluoro-6-methoxy-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 122446284
ethane;5-methoxy-2-methyl-1H-pyrrolo[2,3-c]pyridine
CID 170611768
1-(2-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-[1-(diethylamino)ethylsulfanyl]ethanone
CID 87554665
8-methoxy-6H-indolo[2,3-b]quinoline
CID 102364479

Frequently Asked Questions

What is the IUPAC name of 11-chloro-5-methoxy-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-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 122446291) is 11-chloro-5-methoxy-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-methoxy-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-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is COc1cc2[nH]c3nc(Cl)ccc3c2cn1.
What is the InChIKey of 11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is DTKRKRXZGMRAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O/c1-16-10-4-8-7(5-13-10)6-2-3-9(12)15-11(6)14-8/h2-5H,1H3,(H,14,15).
What are the key properties of 11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 233.66 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 122446291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).