(1S,4S,5S,6R)-5-nitro-6-(3-nitrophenyl)bicyclo[2.2.2]octan-2-one

C14H14N2O5 — CID 141202191

IUPAC(1S,4S,5S,6R)-5-nitro-6-(3-nitrophenyl)bicyclo[2.2.2]octan-2-one
SMILESO=C1C[C@@H]2CC[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)[C@H]2[N+](=O)[O-]
InChIInChI=1S/C14H14N2O5/c17-12-7-9-4-5-11(12)13(14(9)16(20)21)8-2-1-3-10(6-8)15(18)19/h1-3,6,9,11,13-14H,4-5,7H2/t9-,11+,13-,14-/m0/s1
InChIKeyUMDFQXHLCORGLW-HYKPAMGXSA-N
MW290.28 g/mol
LogP2.32
Rot. Bonds3

About (1S,4S,5S,6R)-5-nitro-6-(3-nitrophenyl)bicyclo[2.2.2]octan-2-one

(1S,4S,5S,6R)-5-nitro-6-(3-nitrophenyl)bicyclo[2.2.2]octan-2-one (PubChem CID 141202191) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is (1S,4S,5S,6R)-5-nitro-6-(3-nitrophenyl)bicyclo[2.2.2]octan-2-one.

Molecular Properties

Compound Name(1S,4S,5S,6R)-5-nitro-6-(3-nitrophenyl)bicyclo[2.2.2]octan-2-one
PubChem CID141202191
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name(1S,4S,5S,6R)-5-nitro-6-(3-nitrophenyl)bicyclo[2.2.2]octan-2-one
SMILESO=C1C[C@@H]2CC[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)[C@H]2[N+](=O)[O-]
InChIInChI=1S/C14H14N2O5/c17-12-7-9-4-5-11(12)13(14(9)16(20)21)8-2-1-3-10(6-8)15(18)19/h1-3,6,9,11,13-14H,4-5,7H2/t9-,11+,13-,14-/m0/s1
InChIKeyUMDFQXHLCORGLW-HYKPAMGXSA-N
XLogP2.32
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.32
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

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CID 82368538
(3R,4S,5R)-5-(4-methoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-nitro-3-(3-nitrophenyl)cyclohexan-1-one
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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,6R)-5-nitro-6-(3-nitrophenyl)bicyclo[2.2.2]octan-2-one?
The IUPAC name of (1S,4S,5S,6R)-5-nitro-6-(3-nitrophenyl)bicyclo[2.2.2]octan-2-one (CID 141202191) is (1S,4S,5S,6R)-5-nitro-6-(3-nitrophenyl)bicyclo[2.2.2]octan-2-one.
What is the SMILES notation for (1S,4S,5S,6R)-5-nitro-6-(3-nitrophenyl)bicyclo[2.2.2]octan-2-one?
The canonical SMILES for (1S,4S,5S,6R)-5-nitro-6-(3-nitrophenyl)bicyclo[2.2.2]octan-2-one is O=C1C[C@@H]2CC[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)[C@H]2[N+](=O)[O-].
What is the InChIKey of (1S,4S,5S,6R)-5-nitro-6-(3-nitrophenyl)bicyclo[2.2.2]octan-2-one?
The InChIKey is UMDFQXHLCORGLW-HYKPAMGXSA-N. The full InChI is InChI=1S/C14H14N2O5/c17-12-7-9-4-5-11(12)13(14(9)16(20)21)8-2-1-3-10(6-8)15(18)19/h1-3,6,9,11,13-14H,4-5,7H2/t9-,11+,13-,14-/m0/s1.
What are the key properties of (1S,4S,5S,6R)-5-nitro-6-(3-nitrophenyl)bicyclo[2.2.2]octan-2-one?
(1S,4S,5S,6R)-5-nitro-6-(3-nitrophenyl)bicyclo[2.2.2]octan-2-one has a molecular weight of 290.28 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,6R)-5-nitro-6-(3-nitrophenyl)bicyclo[2.2.2]octan-2-one is sourced from PubChem (CID 141202191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).