2-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C11H11N3O — CID 576186

IUPAC2-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCc1nc2cccc3c2n1CCNC3=O
InChIInChI=1S/C11H11N3O/c1-7-13-9-4-2-3-8-10(9)14(7)6-5-12-11(8)15/h2-4H,5-6H2,1H3,(H,12,15)
InChIKeyFCMKDOLGAHPHGX-UHFFFAOYSA-N
MW201.23 g/mol
LogP1.09
Rot. Bonds

About 2-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 576186) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is 2-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID576186
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name2-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCc1nc2cccc3c2n1CCNC3=O
InChIInChI=1S/C11H11N3O/c1-7-13-9-4-2-3-8-10(9)14(7)6-5-12-11(8)15/h2-4H,5-6H2,1H3,(H,12,15)
InChIKeyFCMKDOLGAHPHGX-UHFFFAOYSA-N
XLogP1.09
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 576186) is 2-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is Cc1nc2cccc3c2n1CCNC3=O.
What is the InChIKey of 2-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is FCMKDOLGAHPHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O/c1-7-13-9-4-2-3-8-10(9)14(7)6-5-12-11(8)15/h2-4H,5-6H2,1H3,(H,12,15).
What are the key properties of 2-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 201.23 g/mol, XLogP of 1.09, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 576186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).