12-chloro-4-methyl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene

C11H10ClN3O — CID 129190889

IUPAC12-chloro-4-methyl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene
SMILESCc1cn2c(n1)-c1cnc(Cl)cc1OCC2
InChIInChI=1S/C11H10ClN3O/c1-7-6-15-2-3-16-9-4-10(12)13-5-8(9)11(15)14-7/h4-6H,2-3H2,1H3
InChIKeyXEBDRQWBSOEZMW-UHFFFAOYSA-N
MW235.67 g/mol
LogP2.30
Rot. Bonds

About 12-chloro-4-methyl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene

12-chloro-4-methyl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene (PubChem CID 129190889) has the molecular formula C11H10ClN3O and a molecular weight of 235.67 g/mol. Its IUPAC name is 12-chloro-4-methyl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene.

Molecular Properties

Compound Name12-chloro-4-methyl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene
PubChem CID129190889
Molecular FormulaC11H10ClN3O
Molecular Weight235.67 g/mol
Exact Mass235.05
IUPAC Name12-chloro-4-methyl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene
SMILESCc1cn2c(n1)-c1cnc(Cl)cc1OCC2
InChIInChI=1S/C11H10ClN3O/c1-7-6-15-2-3-16-9-4-10(12)13-5-8(9)11(15)14-7/h4-6H,2-3H2,1H3
InChIKeyXEBDRQWBSOEZMW-UHFFFAOYSA-N
XLogP2.30
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 12-chloro-4-methyl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene?
The IUPAC name of 12-chloro-4-methyl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene (CID 129190889) is 12-chloro-4-methyl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene.
What is the SMILES notation for 12-chloro-4-methyl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene?
The canonical SMILES for 12-chloro-4-methyl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene is Cc1cn2c(n1)-c1cnc(Cl)cc1OCC2.
What is the InChIKey of 12-chloro-4-methyl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene?
The InChIKey is XEBDRQWBSOEZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O/c1-7-6-15-2-3-16-9-4-10(12)13-5-8(9)11(15)14-7/h4-6H,2-3H2,1H3.
What are the key properties of 12-chloro-4-methyl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene?
12-chloro-4-methyl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene has a molecular weight of 235.67 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-4-methyl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene is sourced from PubChem (CID 129190889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).