(1S,5R,6R,7R)-3-(3-nitrophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C15H11N2O6- — CID 7381151

IUPAC(1S,5R,6R,7R)-3-(3-nitrophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESO=C([O-])[C@@H]1[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C15H12N2O6/c18-13-12-11(14(19)20)10-4-5-15(12,23-10)7-16(13)8-2-1-3-9(6-8)17(21)22/h1-6,10-12H,7H2,(H,19,20)/p-1/t10-,11+,12+,15-/m1/s1
InChIKeyHGPZOPYXWPAUKK-OXJKWZBOSA-M
MW315.26 g/mol
LogP-0.37
Rot. Bonds3

About (1S,5R,6R,7R)-3-(3-nitrophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

(1S,5R,6R,7R)-3-(3-nitrophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 7381151) has the molecular formula C15H11N2O6- and a molecular weight of 315.26 g/mol. Its IUPAC name is (1S,5R,6R,7R)-3-(3-nitrophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name(1S,5R,6R,7R)-3-(3-nitrophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID7381151
Molecular FormulaC15H11N2O6-
Molecular Weight315.26 g/mol
Exact Mass315.06
IUPAC Name(1S,5R,6R,7R)-3-(3-nitrophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESO=C([O-])[C@@H]1[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C15H12N2O6/c18-13-12-11(14(19)20)10-4-5-15(12,23-10)7-16(13)8-2-1-3-9(6-8)17(21)22/h1-6,10-12H,7H2,(H,19,20)/p-1/t10-,11+,12+,15-/m1/s1
InChIKeyHGPZOPYXWPAUKK-OXJKWZBOSA-M
XLogP-0.37
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,5S,6R,7S)-3-(3-nitrophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 904692
(1S,5S,6R,7R)-3-(4-nitrophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11869754
(1R,5S,6R,7R)-3-(4-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18389687
(1R,5R,6R,7S)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 6953750
(1S,5S,6R,7S)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23314794
(1S,5R,6S,7R)-3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11907242
(1R,5S,6R,7S)-3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11860797
(1R,5S,6R,7S)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 906938
(1R,5S,6R,7S)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11869741
(1S,5S,6R,7R)-3-(2-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11877166
methyl (5S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 86810186
propan-2-yl (1R,5R,6S,7R)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124714686

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,7R)-3-(3-nitrophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of (1S,5R,6R,7R)-3-(3-nitrophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 7381151) is (1S,5R,6R,7R)-3-(3-nitrophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for (1S,5R,6R,7R)-3-(3-nitrophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for (1S,5R,6R,7R)-3-(3-nitrophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is O=C([O-])[C@@H]1[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C[C@]23C=C[C@H]1O3.
What is the InChIKey of (1S,5R,6R,7R)-3-(3-nitrophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is HGPZOPYXWPAUKK-OXJKWZBOSA-M. The full InChI is InChI=1S/C15H12N2O6/c18-13-12-11(14(19)20)10-4-5-15(12,23-10)7-16(13)8-2-1-3-9(6-8)17(21)22/h1-6,10-12H,7H2,(H,19,20)/p-1/t10-,11+,12+,15-/m1/s1.
What are the key properties of (1S,5R,6R,7R)-3-(3-nitrophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
(1S,5R,6R,7R)-3-(3-nitrophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 315.26 g/mol, XLogP of -0.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,7R)-3-(3-nitrophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 7381151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).