1-[(2S,3S)-3-(3-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one

C17H21N4O3+ — CID 6921313

IUPAC1-[(2S,3S)-3-(3-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one
SMILESCCC(=O)N1N=C2C3CC[NH+](CC3)[C@H]2[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H20N4O3/c1-2-14(22)20-16(12-4-3-5-13(10-12)21(23)24)17-15(18-20)11-6-8-19(17)9-7-11/h3-5,10-11,16-17H,2,6-9H2,1H3/p+1/t16-,17+/m0/s1
InChIKeyJOSPDSUBUHTOLT-DLBZAZTESA-O
MW329.38 g/mol
LogP0.92
Rot. Bonds3

About 1-[(2S,3S)-3-(3-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one

1-[(2S,3S)-3-(3-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one (PubChem CID 6921313) has the molecular formula C17H21N4O3+ and a molecular weight of 329.38 g/mol. Its IUPAC name is 1-[(2S,3S)-3-(3-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,3S)-3-(3-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one
PubChem CID6921313
Molecular FormulaC17H21N4O3+
Molecular Weight329.38 g/mol
Exact Mass329.16
IUPAC Name1-[(2S,3S)-3-(3-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one
SMILESCCC(=O)N1N=C2C3CC[NH+](CC3)[C@H]2[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H20N4O3/c1-2-14(22)20-16(12-4-3-5-13(10-12)21(23)24)17-15(18-20)11-6-8-19(17)9-7-11/h3-5,10-11,16-17H,2,6-9H2,1H3/p+1/t16-,17+/m0/s1
InChIKeyJOSPDSUBUHTOLT-DLBZAZTESA-O
XLogP0.92
TPSA80.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[(2S,3S)-3-(3-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one?
The IUPAC name of 1-[(2S,3S)-3-(3-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one (CID 6921313) is 1-[(2S,3S)-3-(3-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one.
What is the SMILES notation for 1-[(2S,3S)-3-(3-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one?
The canonical SMILES for 1-[(2S,3S)-3-(3-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one is CCC(=O)N1N=C2C3CC[NH+](CC3)[C@H]2[C@@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(2S,3S)-3-(3-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one?
The InChIKey is JOSPDSUBUHTOLT-DLBZAZTESA-O. The full InChI is InChI=1S/C17H20N4O3/c1-2-14(22)20-16(12-4-3-5-13(10-12)21(23)24)17-15(18-20)11-6-8-19(17)9-7-11/h3-5,10-11,16-17H,2,6-9H2,1H3/p+1/t16-,17+/m0/s1.
What are the key properties of 1-[(2S,3S)-3-(3-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one?
1-[(2S,3S)-3-(3-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one has a molecular weight of 329.38 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-(3-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one is sourced from PubChem (CID 6921313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).