10-(5-chloro-2-methylphenyl)-4-ethyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C15H13ClN6 — CID 664804

IUPAC10-(5-chloro-2-methylphenyl)-4-ethyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCc1nc2c3cnn(-c4cc(Cl)ccc4C)c3ncn2n1
InChIInChI=1S/C15H13ClN6/c1-3-13-19-15-11-7-18-22(14(11)17-8-21(15)20-13)12-6-10(16)5-4-9(12)2/h4-8H,3H2,1-2H3
InChIKeyWOSJPJAVCIJXAY-UHFFFAOYSA-N
MW312.76 g/mol
LogP2.99
Rot. Bonds2

About 10-(5-chloro-2-methylphenyl)-4-ethyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

10-(5-chloro-2-methylphenyl)-4-ethyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 664804) has the molecular formula C15H13ClN6 and a molecular weight of 312.76 g/mol. Its IUPAC name is 10-(5-chloro-2-methylphenyl)-4-ethyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name10-(5-chloro-2-methylphenyl)-4-ethyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID664804
Molecular FormulaC15H13ClN6
Molecular Weight312.76 g/mol
Exact Mass312.09
IUPAC Name10-(5-chloro-2-methylphenyl)-4-ethyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCc1nc2c3cnn(-c4cc(Cl)ccc4C)c3ncn2n1
InChIInChI=1S/C15H13ClN6/c1-3-13-19-15-11-7-18-22(14(11)17-8-21(15)20-13)12-6-10(16)5-4-9(12)2/h4-8H,3H2,1-2H3
InChIKeyWOSJPJAVCIJXAY-UHFFFAOYSA-N
XLogP2.99
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-(5-chloro-2-methylphenyl)-4-ethyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(5-chloro-2-methylphenyl)-4-ethyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 10-(5-chloro-2-methylphenyl)-4-ethyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 664804) is 10-(5-chloro-2-methylphenyl)-4-ethyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 10-(5-chloro-2-methylphenyl)-4-ethyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 10-(5-chloro-2-methylphenyl)-4-ethyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is CCc1nc2c3cnn(-c4cc(Cl)ccc4C)c3ncn2n1.
What is the InChIKey of 10-(5-chloro-2-methylphenyl)-4-ethyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is WOSJPJAVCIJXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN6/c1-3-13-19-15-11-7-18-22(14(11)17-8-21(15)20-13)12-6-10(16)5-4-9(12)2/h4-8H,3H2,1-2H3.
What are the key properties of 10-(5-chloro-2-methylphenyl)-4-ethyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
10-(5-chloro-2-methylphenyl)-4-ethyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 312.76 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(5-chloro-2-methylphenyl)-4-ethyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 664804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).