(1S,5R,9R)-3-benzyl-1,5-dinitro-9-(2-oxopropyl)-3-azoniabicyclo[3.3.1]non-7-en-6-one

C18H20N3O6+ — CID 2338463

IUPAC(1S,5R,9R)-3-benzyl-1,5-dinitro-9-(2-oxopropyl)-3-azoniabicyclo[3.3.1]non-7-en-6-one
SMILESCC(=O)C[C@@H]1[C@@]2([N+](=O)[O-])C=CC(=O)[C@]1([N+](=O)[O-])C[NH+](Cc1ccccc1)C2
InChIInChI=1S/C18H19N3O6/c1-13(22)9-15-17(20(24)25)8-7-16(23)18(15,21(26)27)12-19(11-17)10-14-5-3-2-4-6-14/h2-8,15H,9-12H2,1H3/p+1/t15-,17-,18+/m1/s1
InChIKeyXRTFBRIDWBEVBX-NXHRZFHOSA-O
MW374.37 g/mol
LogP-0.15
Rot. Bonds6

About (1S,5R,9R)-3-benzyl-1,5-dinitro-9-(2-oxopropyl)-3-azoniabicyclo[3.3.1]non-7-en-6-one

(1S,5R,9R)-3-benzyl-1,5-dinitro-9-(2-oxopropyl)-3-azoniabicyclo[3.3.1]non-7-en-6-one (PubChem CID 2338463) has the molecular formula C18H20N3O6+ and a molecular weight of 374.37 g/mol. Its IUPAC name is (1S,5R,9R)-3-benzyl-1,5-dinitro-9-(2-oxopropyl)-3-azoniabicyclo[3.3.1]non-7-en-6-one.

Molecular Properties

Compound Name(1S,5R,9R)-3-benzyl-1,5-dinitro-9-(2-oxopropyl)-3-azoniabicyclo[3.3.1]non-7-en-6-one
PubChem CID2338463
Molecular FormulaC18H20N3O6+
Molecular Weight374.37 g/mol
Exact Mass374.13
IUPAC Name(1S,5R,9R)-3-benzyl-1,5-dinitro-9-(2-oxopropyl)-3-azoniabicyclo[3.3.1]non-7-en-6-one
SMILESCC(=O)C[C@@H]1[C@@]2([N+](=O)[O-])C=CC(=O)[C@]1([N+](=O)[O-])C[NH+](Cc1ccccc1)C2
InChIInChI=1S/C18H19N3O6/c1-13(22)9-15-17(20(24)25)8-7-16(23)18(15,21(26)27)12-19(11-17)10-14-5-3-2-4-6-14/h2-8,15H,9-12H2,1H3/p+1/t15-,17-,18+/m1/s1
InChIKeyXRTFBRIDWBEVBX-NXHRZFHOSA-O
XLogP-0.15
TPSA124.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (1S,5R,9R)-3-benzyl-1,5-dinitro-9-(2-oxopropyl)-3-azoniabicyclo[3.3.1]non-7-en-6-one?
The IUPAC name of (1S,5R,9R)-3-benzyl-1,5-dinitro-9-(2-oxopropyl)-3-azoniabicyclo[3.3.1]non-7-en-6-one (CID 2338463) is (1S,5R,9R)-3-benzyl-1,5-dinitro-9-(2-oxopropyl)-3-azoniabicyclo[3.3.1]non-7-en-6-one.
What is the SMILES notation for (1S,5R,9R)-3-benzyl-1,5-dinitro-9-(2-oxopropyl)-3-azoniabicyclo[3.3.1]non-7-en-6-one?
The canonical SMILES for (1S,5R,9R)-3-benzyl-1,5-dinitro-9-(2-oxopropyl)-3-azoniabicyclo[3.3.1]non-7-en-6-one is CC(=O)C[C@@H]1[C@@]2([N+](=O)[O-])C=CC(=O)[C@]1([N+](=O)[O-])C[NH+](Cc1ccccc1)C2.
What is the InChIKey of (1S,5R,9R)-3-benzyl-1,5-dinitro-9-(2-oxopropyl)-3-azoniabicyclo[3.3.1]non-7-en-6-one?
The InChIKey is XRTFBRIDWBEVBX-NXHRZFHOSA-O. The full InChI is InChI=1S/C18H19N3O6/c1-13(22)9-15-17(20(24)25)8-7-16(23)18(15,21(26)27)12-19(11-17)10-14-5-3-2-4-6-14/h2-8,15H,9-12H2,1H3/p+1/t15-,17-,18+/m1/s1.
What are the key properties of (1S,5R,9R)-3-benzyl-1,5-dinitro-9-(2-oxopropyl)-3-azoniabicyclo[3.3.1]non-7-en-6-one?
(1S,5R,9R)-3-benzyl-1,5-dinitro-9-(2-oxopropyl)-3-azoniabicyclo[3.3.1]non-7-en-6-one has a molecular weight of 374.37 g/mol, XLogP of -0.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,9R)-3-benzyl-1,5-dinitro-9-(2-oxopropyl)-3-azoniabicyclo[3.3.1]non-7-en-6-one is sourced from PubChem (CID 2338463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).