12-acetyl-3,7-dimethyl-6,7,9,11-tetrazatricyclo[7.3.0.03,5]dodeca-1(12),10-dien-8-one

C12H16N4O2 — CID 91341937

IUPAC12-acetyl-3,7-dimethyl-6,7,9,11-tetrazatricyclo[7.3.0.03,5]dodeca-1(12),10-dien-8-one
SMILESCC(=O)c1ncn2c1CC1(C)CC1NN(C)C2=O
InChIInChI=1S/C12H16N4O2/c1-7(17)10-8-4-12(2)5-9(12)14-15(3)11(18)16(8)6-13-10/h6,9,14H,4-5H2,1-3H3
InChIKeyGNCCEBCRQAFQBF-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.82
Rot. Bonds1

About 12-acetyl-3,7-dimethyl-6,7,9,11-tetrazatricyclo[7.3.0.03,5]dodeca-1(12),10-dien-8-one

12-acetyl-3,7-dimethyl-6,7,9,11-tetrazatricyclo[7.3.0.03,5]dodeca-1(12),10-dien-8-one (PubChem CID 91341937) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 12-acetyl-3,7-dimethyl-6,7,9,11-tetrazatricyclo[7.3.0.03,5]dodeca-1(12),10-dien-8-one.

Molecular Properties

Compound Name12-acetyl-3,7-dimethyl-6,7,9,11-tetrazatricyclo[7.3.0.03,5]dodeca-1(12),10-dien-8-one
PubChem CID91341937
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name12-acetyl-3,7-dimethyl-6,7,9,11-tetrazatricyclo[7.3.0.03,5]dodeca-1(12),10-dien-8-one
SMILESCC(=O)c1ncn2c1CC1(C)CC1NN(C)C2=O
InChIInChI=1S/C12H16N4O2/c1-7(17)10-8-4-12(2)5-9(12)14-15(3)11(18)16(8)6-13-10/h6,9,14H,4-5H2,1-3H3
InChIKeyGNCCEBCRQAFQBF-UHFFFAOYSA-N
XLogP0.82
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-acetyl-3,7-dimethyl-6,7,9,11-tetrazatricyclo[7.3.0.03,5]dodeca-1(12),10-dien-8-one?
The IUPAC name of 12-acetyl-3,7-dimethyl-6,7,9,11-tetrazatricyclo[7.3.0.03,5]dodeca-1(12),10-dien-8-one (CID 91341937) is 12-acetyl-3,7-dimethyl-6,7,9,11-tetrazatricyclo[7.3.0.03,5]dodeca-1(12),10-dien-8-one.
What is the SMILES notation for 12-acetyl-3,7-dimethyl-6,7,9,11-tetrazatricyclo[7.3.0.03,5]dodeca-1(12),10-dien-8-one?
The canonical SMILES for 12-acetyl-3,7-dimethyl-6,7,9,11-tetrazatricyclo[7.3.0.03,5]dodeca-1(12),10-dien-8-one is CC(=O)c1ncn2c1CC1(C)CC1NN(C)C2=O.
What is the InChIKey of 12-acetyl-3,7-dimethyl-6,7,9,11-tetrazatricyclo[7.3.0.03,5]dodeca-1(12),10-dien-8-one?
The InChIKey is GNCCEBCRQAFQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-7(17)10-8-4-12(2)5-9(12)14-15(3)11(18)16(8)6-13-10/h6,9,14H,4-5H2,1-3H3.
What are the key properties of 12-acetyl-3,7-dimethyl-6,7,9,11-tetrazatricyclo[7.3.0.03,5]dodeca-1(12),10-dien-8-one?
12-acetyl-3,7-dimethyl-6,7,9,11-tetrazatricyclo[7.3.0.03,5]dodeca-1(12),10-dien-8-one has a molecular weight of 248.29 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-acetyl-3,7-dimethyl-6,7,9,11-tetrazatricyclo[7.3.0.03,5]dodeca-1(12),10-dien-8-one is sourced from PubChem (CID 91341937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).