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

C16H18N4O3 — CID 788157

IUPAC1-[(2R,3R)-3-(4-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]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/t15-,16+/m1/s1
InChIKeyOMTQXFHLBYPEMY-CVEARBPZSA-N
MW314.35 g/mol
LogP1.95
Rot. Bonds2

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

1-[(2R,3R)-3-(4-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone (PubChem CID 788157) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-[(2R,3R)-3-(4-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3R)-3-(4-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone
PubChem CID788157
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name1-[(2R,3R)-3-(4-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]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/t15-,16+/m1/s1
InChIKeyOMTQXFHLBYPEMY-CVEARBPZSA-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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Related Compounds

1-[(2S,3S)-3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone
CID 872796
1-[(2S,3R)-3-(4-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone
CID 7064186
1-[3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one
CID 2865131
1-[(2S,3R)-3-(4-methoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one
CID 7479008
1-[(2R,3S)-3-(4-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one
CID 6943822
1-[3-(3,4-dimethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one
CID 23604351
1-[(2S)-2-(4-nitrophenyl)-1,3-oxazolidin-3-yl]ethanone
CID 743174
4-(4-nitrophenyl)-1-sulfanylpiperidine
CID 175488056
1-[(2S,3R)-3-(4-fluorophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone
CID 6965276
1-[5-(furan-2-yl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 15716865
1-[3,3-difluoro-4-(4-nitrophenyl)piperidin-1-yl]ethanone
CID 156516055
1-[2-(4-chlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352302

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-3-(4-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone?
The IUPAC name of 1-[(2R,3R)-3-(4-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone (CID 788157) is 1-[(2R,3R)-3-(4-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone.
What is the SMILES notation for 1-[(2R,3R)-3-(4-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone?
The canonical SMILES for 1-[(2R,3R)-3-(4-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]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(2R,3R)-3-(4-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone?
The InChIKey is OMTQXFHLBYPEMY-CVEARBPZSA-N. 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/t15-,16+/m1/s1.
What are the key properties of 1-[(2R,3R)-3-(4-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone?
1-[(2R,3R)-3-(4-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-[(2R,3R)-3-(4-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone is sourced from PubChem (CID 788157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).