5,7-dimethyl-2-(2-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

C16H19N3O3 — CID 829298

IUPAC5,7-dimethyl-2-(2-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCC12CN3CC(C)(CN(C1)C3c1ccccc1[N+](=O)[O-])C2=O
InChIInChI=1S/C16H19N3O3/c1-15-7-17-9-16(2,14(15)20)10-18(8-15)13(17)11-5-3-4-6-12(11)19(21)22/h3-6,13H,7-10H2,1-2H3
InChIKeyAOAQXZDUTGIUII-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.82
Rot. Bonds2

About 5,7-dimethyl-2-(2-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

5,7-dimethyl-2-(2-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (PubChem CID 829298) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 5,7-dimethyl-2-(2-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.

Molecular Properties

Compound Name5,7-dimethyl-2-(2-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
PubChem CID829298
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name5,7-dimethyl-2-(2-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCC12CN3CC(C)(CN(C1)C3c1ccccc1[N+](=O)[O-])C2=O
InChIInChI=1S/C16H19N3O3/c1-15-7-17-9-16(2,14(15)20)10-18(8-15)13(17)11-5-3-4-6-12(11)19(21)22/h3-6,13H,7-10H2,1-2H3
InChIKeyAOAQXZDUTGIUII-UHFFFAOYSA-N
XLogP1.82
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-(2-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The IUPAC name of 5,7-dimethyl-2-(2-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (CID 829298) is 5,7-dimethyl-2-(2-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.
What is the SMILES notation for 5,7-dimethyl-2-(2-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The canonical SMILES for 5,7-dimethyl-2-(2-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is CC12CN3CC(C)(CN(C1)C3c1ccccc1[N+](=O)[O-])C2=O.
What is the InChIKey of 5,7-dimethyl-2-(2-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The InChIKey is AOAQXZDUTGIUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-15-7-17-9-16(2,14(15)20)10-18(8-15)13(17)11-5-3-4-6-12(11)19(21)22/h3-6,13H,7-10H2,1-2H3.
What are the key properties of 5,7-dimethyl-2-(2-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
5,7-dimethyl-2-(2-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one has a molecular weight of 301.35 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-(2-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is sourced from PubChem (CID 829298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).