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

C17H21N4O3+ — CID 6943822

IUPAC1-[(2R,3S)-3-(4-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]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N4O3/c1-2-14(22)20-16(12-3-5-13(6-4-12)21(23)24)17-15(18-20)11-7-9-19(17)10-8-11/h3-6,11,16-17H,2,7-10H2,1H3/p+1/t16-,17-/m0/s1
InChIKeySUQLDIGMLLWLIT-IRXDYDNUSA-O
MW329.38 g/mol
LogP0.92
Rot. Bonds3

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

1-[(2R,3S)-3-(4-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one (PubChem CID 6943822) has the molecular formula C17H21N4O3+ and a molecular weight of 329.38 g/mol. Its IUPAC name is 1-[(2R,3S)-3-(4-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2R,3S)-3-(4-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one
PubChem CID6943822
Molecular FormulaC17H21N4O3+
Molecular Weight329.38 g/mol
Exact Mass329.16
IUPAC Name1-[(2R,3S)-3-(4-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]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N4O3/c1-2-14(22)20-16(12-3-5-13(6-4-12)21(23)24)17-15(18-20)11-7-9-19(17)10-8-11/h3-6,11,16-17H,2,7-10H2,1H3/p+1/t16-,17-/m0/s1
InChIKeySUQLDIGMLLWLIT-IRXDYDNUSA-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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Related Compounds

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-[(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
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-[(2R,3R)-3-(4-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone
CID 788157
1-[3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one
CID 2865131
1-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one
CID 2854526
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-[(2S,3S)-3-[4-(dimethylamino)phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one
CID 7119587
[(3R,3aS,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone
CID 40737890
[(3R,3aR,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone
CID 40737892
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,3S)-3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone
CID 872796

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-3-(4-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one?
The IUPAC name of 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) is 1-[(2R,3S)-3-(4-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-[(2R,3S)-3-(4-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one?
The canonical SMILES for 1-[(2R,3S)-3-(4-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]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(2R,3S)-3-(4-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one?
The InChIKey is SUQLDIGMLLWLIT-IRXDYDNUSA-O. The full InChI is InChI=1S/C17H20N4O3/c1-2-14(22)20-16(12-3-5-13(6-4-12)21(23)24)17-15(18-20)11-7-9-19(17)10-8-11/h3-6,11,16-17H,2,7-10H2,1H3/p+1/t16-,17-/m0/s1.
What are the key properties of 1-[(2R,3S)-3-(4-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one?
1-[(2R,3S)-3-(4-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-[(2R,3S)-3-(4-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one is sourced from PubChem (CID 6943822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).