3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one

C12H12N2O — CID 13229974

IUPAC3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
SMILESCc1c[nH]c2c1C13CC1CNC3=CC2=O
InChIInChI=1S/C12H12N2O/c1-6-4-14-11-8(15)2-9-12(10(6)11)3-7(12)5-13-9/h2,4,7,13-14H,3,5H2,1H3
InChIKeyKLTTZBPPYONYPD-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.26
Rot. Bonds

About 3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one

3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one (PubChem CID 13229974) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one.

Molecular Properties

Compound Name3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
PubChem CID13229974
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
SMILESCc1c[nH]c2c1C13CC1CNC3=CC2=O
InChIInChI=1S/C12H12N2O/c1-6-4-14-11-8(15)2-9-12(10(6)11)3-7(12)5-13-9/h2,4,7,13-14H,3,5H2,1H3
InChIKeyKLTTZBPPYONYPD-UHFFFAOYSA-N
XLogP1.26
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
The IUPAC name of 3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one (CID 13229974) is 3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one.
What is the SMILES notation for 3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
The canonical SMILES for 3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one is Cc1c[nH]c2c1C13CC1CNC3=CC2=O.
What is the InChIKey of 3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
The InChIKey is KLTTZBPPYONYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-6-4-14-11-8(15)2-9-12(10(6)11)3-7(12)5-13-9/h2,4,7,13-14H,3,5H2,1H3.
What are the key properties of 3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one has a molecular weight of 200.24 g/mol, XLogP of 1.26, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one is sourced from PubChem (CID 13229974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).