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

C16H18N4O3 — CID 872796

IUPAC1-[(2S,3S)-3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone
SMILESCC(=O)N1N=C2C3CCN(CC3)[C@H]2[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N4O3/c1-10(21)19-15(12-3-2-4-13(9-12)20(22)23)16-14(17-19)11-5-7-18(16)8-6-11/h2-4,9,11,15-16H,5-8H2,1H3/t15-,16+/m0/s1
InChIKeyQMRWUEGSQCBNKA-JKSUJKDBSA-N
MW314.35 g/mol
LogP1.95
Rot. Bonds2

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

1-[(2S,3S)-3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone (PubChem CID 872796) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-[(2S,3S)-3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S)-3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone
PubChem CID872796
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name1-[(2S,3S)-3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone
SMILESCC(=O)N1N=C2C3CCN(CC3)[C@H]2[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N4O3/c1-10(21)19-15(12-3-2-4-13(9-12)20(22)23)16-14(17-19)11-5-7-18(16)8-6-11/h2-4,9,11,15-16H,5-8H2,1H3/t15-,16+/m0/s1
InChIKeyQMRWUEGSQCBNKA-JKSUJKDBSA-N
XLogP1.95
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.95
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 1-[(2S,3S)-3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone?
The IUPAC name of 1-[(2S,3S)-3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone (CID 872796) is 1-[(2S,3S)-3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S)-3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone?
The canonical SMILES for 1-[(2S,3S)-3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone is CC(=O)N1N=C2C3CCN(CC3)[C@H]2[C@@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(2S,3S)-3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone?
The InChIKey is QMRWUEGSQCBNKA-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-10(21)19-15(12-3-2-4-13(9-12)20(22)23)16-14(17-19)11-5-7-18(16)8-6-11/h2-4,9,11,15-16H,5-8H2,1H3/t15-,16+/m0/s1.
What are the key properties of 1-[(2S,3S)-3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone?
1-[(2S,3S)-3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone has a molecular weight of 314.35 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone is sourced from PubChem (CID 872796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).