ethyl (1S,4S,6R,7S,9S)-8-(2,4-dinitrophenyl)-8-azatetracyclo[4.3.0.02,4.03,7]nonane-9-carboxylate

C17H17N3O6 — CID 54770514

IUPACethyl (1S,4S,6R,7S,9S)-8-(2,4-dinitrophenyl)-8-azatetracyclo[4.3.0.02,4.03,7]nonane-9-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C3C4C[C@H]2[C@@H](C43)N1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O6/c1-2-26-17(21)16-14-9-6-8-12(14)13(8)15(9)18(16)10-4-3-7(19(22)23)5-11(10)20(24)25/h3-5,8-9,12-16H,2,6H2,1H3/t8?,9-,12?,13?,14-,15+,16+/m1/s1
InChIKeyCLBGRLWMRFNXPE-BFKXVABASA-N
MW359.34 g/mol
LogP2.14
Rot. Bonds5

About ethyl (1S,4S,6R,7S,9S)-8-(2,4-dinitrophenyl)-8-azatetracyclo[4.3.0.02,4.03,7]nonane-9-carboxylate

ethyl (1S,4S,6R,7S,9S)-8-(2,4-dinitrophenyl)-8-azatetracyclo[4.3.0.02,4.03,7]nonane-9-carboxylate (PubChem CID 54770514) has the molecular formula C17H17N3O6 and a molecular weight of 359.34 g/mol. Its IUPAC name is ethyl (1S,4S,6R,7S,9S)-8-(2,4-dinitrophenyl)-8-azatetracyclo[4.3.0.02,4.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S,6R,7S,9S)-8-(2,4-dinitrophenyl)-8-azatetracyclo[4.3.0.02,4.03,7]nonane-9-carboxylate
PubChem CID54770514
Molecular FormulaC17H17N3O6
Molecular Weight359.34 g/mol
Exact Mass359.11
IUPAC Nameethyl (1S,4S,6R,7S,9S)-8-(2,4-dinitrophenyl)-8-azatetracyclo[4.3.0.02,4.03,7]nonane-9-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C3C4C[C@H]2[C@@H](C43)N1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O6/c1-2-26-17(21)16-14-9-6-8-12(14)13(8)15(9)18(16)10-4-3-7(19(22)23)5-11(10)20(24)25/h3-5,8-9,12-16H,2,6H2,1H3/t8?,9-,12?,13?,14-,15+,16+/m1/s1
InChIKeyCLBGRLWMRFNXPE-BFKXVABASA-N
XLogP2.14
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
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ethyl 3-(2,4-dinitrophenyl)-2-[1-(2,4-dinitrophenyl)imidazol-2-yl]-2H-imidazole-1-carboxylate
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ethyl 2-[2-(2,4-dinitrophenyl)-3-oxo-1H-pyrazol-4-yl]acetate
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CID 5211636
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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S,6R,7S,9S)-8-(2,4-dinitrophenyl)-8-azatetracyclo[4.3.0.02,4.03,7]nonane-9-carboxylate?
The IUPAC name of ethyl (1S,4S,6R,7S,9S)-8-(2,4-dinitrophenyl)-8-azatetracyclo[4.3.0.02,4.03,7]nonane-9-carboxylate (CID 54770514) is ethyl (1S,4S,6R,7S,9S)-8-(2,4-dinitrophenyl)-8-azatetracyclo[4.3.0.02,4.03,7]nonane-9-carboxylate.
What is the SMILES notation for ethyl (1S,4S,6R,7S,9S)-8-(2,4-dinitrophenyl)-8-azatetracyclo[4.3.0.02,4.03,7]nonane-9-carboxylate?
The canonical SMILES for ethyl (1S,4S,6R,7S,9S)-8-(2,4-dinitrophenyl)-8-azatetracyclo[4.3.0.02,4.03,7]nonane-9-carboxylate is CCOC(=O)[C@@H]1[C@H]2C3C4C[C@H]2[C@@H](C43)N1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of ethyl (1S,4S,6R,7S,9S)-8-(2,4-dinitrophenyl)-8-azatetracyclo[4.3.0.02,4.03,7]nonane-9-carboxylate?
The InChIKey is CLBGRLWMRFNXPE-BFKXVABASA-N. The full InChI is InChI=1S/C17H17N3O6/c1-2-26-17(21)16-14-9-6-8-12(14)13(8)15(9)18(16)10-4-3-7(19(22)23)5-11(10)20(24)25/h3-5,8-9,12-16H,2,6H2,1H3/t8?,9-,12?,13?,14-,15+,16+/m1/s1.
What are the key properties of ethyl (1S,4S,6R,7S,9S)-8-(2,4-dinitrophenyl)-8-azatetracyclo[4.3.0.02,4.03,7]nonane-9-carboxylate?
ethyl (1S,4S,6R,7S,9S)-8-(2,4-dinitrophenyl)-8-azatetracyclo[4.3.0.02,4.03,7]nonane-9-carboxylate has a molecular weight of 359.34 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4S,6R,7S,9S)-8-(2,4-dinitrophenyl)-8-azatetracyclo[4.3.0.02,4.03,7]nonane-9-carboxylate is sourced from PubChem (CID 54770514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).