6-chloro-2-methyl-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-one

C11H10ClN3O — CID 3050524

IUPAC6-chloro-2-methyl-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-one
SMILESCc1nc2cc(Cl)cc3c2n1CCC(=O)N3
InChIInChI=1S/C11H10ClN3O/c1-6-13-8-4-7(12)5-9-11(8)15(6)3-2-10(16)14-9/h4-5H,2-3H2,1H3,(H,14,16)
InChIKeyBSIMLQQHKHRWOM-UHFFFAOYSA-N
MW235.67 g/mol
LogP2.34
Rot. Bonds

About 6-chloro-2-methyl-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-one

6-chloro-2-methyl-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-one (PubChem CID 3050524) has the molecular formula C11H10ClN3O and a molecular weight of 235.67 g/mol. Its IUPAC name is 6-chloro-2-methyl-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-one.

Molecular Properties

Compound Name6-chloro-2-methyl-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-one
PubChem CID3050524
Molecular FormulaC11H10ClN3O
Molecular Weight235.67 g/mol
Exact Mass235.05
IUPAC Name6-chloro-2-methyl-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-one
SMILESCc1nc2cc(Cl)cc3c2n1CCC(=O)N3
InChIInChI=1S/C11H10ClN3O/c1-6-13-8-4-7(12)5-9-11(8)15(6)3-2-10(16)14-9/h4-5H,2-3H2,1H3,(H,14,16)
InChIKeyBSIMLQQHKHRWOM-UHFFFAOYSA-N
XLogP2.34
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-one?
The IUPAC name of 6-chloro-2-methyl-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-one (CID 3050524) is 6-chloro-2-methyl-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-one.
What is the SMILES notation for 6-chloro-2-methyl-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-one?
The canonical SMILES for 6-chloro-2-methyl-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-one is Cc1nc2cc(Cl)cc3c2n1CCC(=O)N3.
What is the InChIKey of 6-chloro-2-methyl-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-one?
The InChIKey is BSIMLQQHKHRWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O/c1-6-13-8-4-7(12)5-9-11(8)15(6)3-2-10(16)14-9/h4-5H,2-3H2,1H3,(H,14,16).
What are the key properties of 6-chloro-2-methyl-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-one?
6-chloro-2-methyl-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-one has a molecular weight of 235.67 g/mol, XLogP of 2.34, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-one is sourced from PubChem (CID 3050524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).