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

C15H12N2O6 — CID 904692

IUPAC(1R,5S,6R,7S)-3-(3-nitrophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H]2C=C[C@@]3(CN(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]13)O2
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)/t10-,11-,12+,15-/m0/s1
InChIKeyHGPZOPYXWPAUKK-OHTBPHCPSA-N
MW316.27 g/mol
LogP0.97
Rot. Bonds3

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

(1R,5S,6R,7S)-3-(3-nitrophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 904692) has the molecular formula C15H12N2O6 and a molecular weight of 316.27 g/mol. Its IUPAC name is (1R,5S,6R,7S)-3-(3-nitrophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5S,6R,7S)-3-(3-nitrophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID904692
Molecular FormulaC15H12N2O6
Molecular Weight316.27 g/mol
Exact Mass316.07
IUPAC Name(1R,5S,6R,7S)-3-(3-nitrophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H]2C=C[C@@]3(CN(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]13)O2
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)/t10-,11-,12+,15-/m0/s1
InChIKeyHGPZOPYXWPAUKK-OHTBPHCPSA-N
XLogP0.97
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(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
(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
(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
(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,5R,6R,7R)-4-oxo-3-pyridin-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 124721896
(1R,5R,6R,7S)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 906444
(1R,5R,6S,7R)-3-(1,3-benzodioxol-5-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 124762748
(1R,5R,6S,7R)-4-oxo-3-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 99975429
methyl (5S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 86810186
(1R,5R,6R,7R)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23308593
(1R,5R,6S,7R)-3-(2-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 99975426
(1R,5R,6R,7R)-3-(2-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 124721874

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7S)-3-(3-nitrophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of (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) is (1R,5S,6R,7S)-3-(3-nitrophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
What is the SMILES notation for (1R,5S,6R,7S)-3-(3-nitrophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for (1R,5S,6R,7S)-3-(3-nitrophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is O=C(O)[C@H]1[C@@H]2C=C[C@@]3(CN(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]13)O2.
What is the InChIKey of (1R,5S,6R,7S)-3-(3-nitrophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is HGPZOPYXWPAUKK-OHTBPHCPSA-N. 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)/t10-,11-,12+,15-/m0/s1.
What are the key properties of (1R,5S,6R,7S)-3-(3-nitrophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
(1R,5S,6R,7S)-3-(3-nitrophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 316.27 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7S)-3-(3-nitrophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 904692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).