1-[(4R)-9-acetyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]propane-1,2-dione

C14H15NO3 — CID 163960727

IUPAC1-[(4R)-9-acetyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]propane-1,2-dione
SMILESCC(=O)C(=O)c1c(C)c(C(C)=O)n2c1C[C@H]1CC12
InChIInChI=1S/C14H15NO3/c1-6-12(14(18)8(3)17)11-5-9-4-10(9)15(11)13(6)7(2)16/h9-10H,4-5H2,1-3H3/t9-,10?/m1/s1
InChIKeySHEGVIHYIRAVEY-YHMJZVADSA-N
MW245.28 g/mol
LogP1.89
Rot. Bonds3

About 1-[(4R)-9-acetyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]propane-1,2-dione

1-[(4R)-9-acetyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]propane-1,2-dione (PubChem CID 163960727) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-[(4R)-9-acetyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]propane-1,2-dione.

Molecular Properties

Compound Name1-[(4R)-9-acetyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]propane-1,2-dione
PubChem CID163960727
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name1-[(4R)-9-acetyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]propane-1,2-dione
SMILESCC(=O)C(=O)c1c(C)c(C(C)=O)n2c1C[C@H]1CC12
InChIInChI=1S/C14H15NO3/c1-6-12(14(18)8(3)17)11-5-9-4-10(9)15(11)13(6)7(2)16/h9-10H,4-5H2,1-3H3/t9-,10?/m1/s1
InChIKeySHEGVIHYIRAVEY-YHMJZVADSA-N
XLogP1.89
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-9-acetyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]propane-1,2-dione?
The IUPAC name of 1-[(4R)-9-acetyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]propane-1,2-dione (CID 163960727) is 1-[(4R)-9-acetyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]propane-1,2-dione.
What is the SMILES notation for 1-[(4R)-9-acetyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]propane-1,2-dione?
The canonical SMILES for 1-[(4R)-9-acetyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]propane-1,2-dione is CC(=O)C(=O)c1c(C)c(C(C)=O)n2c1C[C@H]1CC12.
What is the InChIKey of 1-[(4R)-9-acetyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]propane-1,2-dione?
The InChIKey is SHEGVIHYIRAVEY-YHMJZVADSA-N. The full InChI is InChI=1S/C14H15NO3/c1-6-12(14(18)8(3)17)11-5-9-4-10(9)15(11)13(6)7(2)16/h9-10H,4-5H2,1-3H3/t9-,10?/m1/s1.
What are the key properties of 1-[(4R)-9-acetyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]propane-1,2-dione?
1-[(4R)-9-acetyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]propane-1,2-dione has a molecular weight of 245.28 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-9-acetyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]propane-1,2-dione is sourced from PubChem (CID 163960727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).