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

C16H19N4O3+ — CID 7064186

IUPAC1-[(2S,3R)-3-(4-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone
SMILESCC(=O)N1N=C2C3CC[NH+](CC3)[C@H]2[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18N4O3/c1-10(21)19-15(12-2-4-13(5-3-12)20(22)23)16-14(17-19)11-6-8-18(16)9-7-11/h2-5,11,15-16H,6-9H2,1H3/p+1/t15-,16-/m1/s1
InChIKeyOMTQXFHLBYPEMY-HZPDHXFCSA-O
MW315.35 g/mol
LogP0.53
Rot. Bonds2

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

1-[(2S,3R)-3-(4-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone (PubChem CID 7064186) has the molecular formula C16H19N4O3+ and a molecular weight of 315.35 g/mol. Its IUPAC name is 1-[(2S,3R)-3-(4-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R)-3-(4-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone
PubChem CID7064186
Molecular FormulaC16H19N4O3+
Molecular Weight315.35 g/mol
Exact Mass315.15
IUPAC Name1-[(2S,3R)-3-(4-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone
SMILESCC(=O)N1N=C2C3CC[NH+](CC3)[C@H]2[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18N4O3/c1-10(21)19-15(12-2-4-13(5-3-12)20(22)23)16-14(17-19)11-6-8-18(16)9-7-11/h2-5,11,15-16H,6-9H2,1H3/p+1/t15-,16-/m1/s1
InChIKeyOMTQXFHLBYPEMY-HZPDHXFCSA-O
XLogP0.53
TPSA80.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.53
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,3R)-3-(4-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone?
The IUPAC name of 1-[(2S,3R)-3-(4-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone (CID 7064186) is 1-[(2S,3R)-3-(4-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R)-3-(4-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone?
The canonical SMILES for 1-[(2S,3R)-3-(4-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone is CC(=O)N1N=C2C3CC[NH+](CC3)[C@H]2[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(2S,3R)-3-(4-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone?
The InChIKey is OMTQXFHLBYPEMY-HZPDHXFCSA-O. The full InChI is InChI=1S/C16H18N4O3/c1-10(21)19-15(12-2-4-13(5-3-12)20(22)23)16-14(17-19)11-6-8-18(16)9-7-11/h2-5,11,15-16H,6-9H2,1H3/p+1/t15-,16-/m1/s1.
What are the key properties of 1-[(2S,3R)-3-(4-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone?
1-[(2S,3R)-3-(4-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone has a molecular weight of 315.35 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-(4-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone is sourced from PubChem (CID 7064186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).