11-methyl-2,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one

C10H13N3O — CID 101391483

IUPAC11-methyl-2,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
SMILESCc1cc(=O)n2c(n1)N1CCCC1C2
InChIInChI=1S/C10H13N3O/c1-7-5-9(14)13-6-8-3-2-4-12(8)10(13)11-7/h5,8H,2-4,6H2,1H3
InChIKeyRQHQBYGGKNRMJL-UHFFFAOYSA-N
MW191.23 g/mol
LogP0.53
Rot. Bonds

About 11-methyl-2,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one

11-methyl-2,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one (PubChem CID 101391483) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is 11-methyl-2,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one.

Molecular Properties

Compound Name11-methyl-2,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
PubChem CID101391483
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name11-methyl-2,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
SMILESCc1cc(=O)n2c(n1)N1CCCC1C2
InChIInChI=1S/C10H13N3O/c1-7-5-9(14)13-6-8-3-2-4-12(8)10(13)11-7/h5,8H,2-4,6H2,1H3
InChIKeyRQHQBYGGKNRMJL-UHFFFAOYSA-N
XLogP0.53
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-2,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The IUPAC name of 11-methyl-2,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one (CID 101391483) is 11-methyl-2,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one.
What is the SMILES notation for 11-methyl-2,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The canonical SMILES for 11-methyl-2,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one is Cc1cc(=O)n2c(n1)N1CCCC1C2.
What is the InChIKey of 11-methyl-2,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The InChIKey is RQHQBYGGKNRMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O/c1-7-5-9(14)13-6-8-3-2-4-12(8)10(13)11-7/h5,8H,2-4,6H2,1H3.
What are the key properties of 11-methyl-2,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
11-methyl-2,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one has a molecular weight of 191.23 g/mol, XLogP of 0.53, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-2,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one is sourced from PubChem (CID 101391483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).