(3R,4R,5R)-4-nitro-3-phenyl-5-thiophen-2-ylcyclohexan-1-one

C16H15NO3S — CID 15544222

IUPAC(3R,4R,5R)-4-nitro-3-phenyl-5-thiophen-2-ylcyclohexan-1-one
SMILESO=C1C[C@H](c2ccccc2)[C@@H]([N+](=O)[O-])[C@H](c2cccs2)C1
InChIInChI=1S/C16H15NO3S/c18-12-9-13(11-5-2-1-3-6-11)16(17(19)20)14(10-12)15-7-4-8-21-15/h1-8,13-14,16H,9-10H2/t13-,14+,16-/m1/s1
InChIKeyPZEYAWGSQNZUFZ-IJEWVQPXSA-N
MW301.37 g/mol
LogP3.62
Rot. Bonds3

About (3R,4R,5R)-4-nitro-3-phenyl-5-thiophen-2-ylcyclohexan-1-one

(3R,4R,5R)-4-nitro-3-phenyl-5-thiophen-2-ylcyclohexan-1-one (PubChem CID 15544222) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is (3R,4R,5R)-4-nitro-3-phenyl-5-thiophen-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name(3R,4R,5R)-4-nitro-3-phenyl-5-thiophen-2-ylcyclohexan-1-one
PubChem CID15544222
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name(3R,4R,5R)-4-nitro-3-phenyl-5-thiophen-2-ylcyclohexan-1-one
SMILESO=C1C[C@H](c2ccccc2)[C@@H]([N+](=O)[O-])[C@H](c2cccs2)C1
InChIInChI=1S/C16H15NO3S/c18-12-9-13(11-5-2-1-3-6-11)16(17(19)20)14(10-12)15-7-4-8-21-15/h1-8,13-14,16H,9-10H2/t13-,14+,16-/m1/s1
InChIKeyPZEYAWGSQNZUFZ-IJEWVQPXSA-N
XLogP3.62
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.62
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-4-nitro-3-phenyl-5-thiophen-2-ylcyclohexan-1-one?
The IUPAC name of (3R,4R,5R)-4-nitro-3-phenyl-5-thiophen-2-ylcyclohexan-1-one (CID 15544222) is (3R,4R,5R)-4-nitro-3-phenyl-5-thiophen-2-ylcyclohexan-1-one.
What is the SMILES notation for (3R,4R,5R)-4-nitro-3-phenyl-5-thiophen-2-ylcyclohexan-1-one?
The canonical SMILES for (3R,4R,5R)-4-nitro-3-phenyl-5-thiophen-2-ylcyclohexan-1-one is O=C1C[C@H](c2ccccc2)[C@@H]([N+](=O)[O-])[C@H](c2cccs2)C1.
What is the InChIKey of (3R,4R,5R)-4-nitro-3-phenyl-5-thiophen-2-ylcyclohexan-1-one?
The InChIKey is PZEYAWGSQNZUFZ-IJEWVQPXSA-N. The full InChI is InChI=1S/C16H15NO3S/c18-12-9-13(11-5-2-1-3-6-11)16(17(19)20)14(10-12)15-7-4-8-21-15/h1-8,13-14,16H,9-10H2/t13-,14+,16-/m1/s1.
What are the key properties of (3R,4R,5R)-4-nitro-3-phenyl-5-thiophen-2-ylcyclohexan-1-one?
(3R,4R,5R)-4-nitro-3-phenyl-5-thiophen-2-ylcyclohexan-1-one has a molecular weight of 301.37 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-4-nitro-3-phenyl-5-thiophen-2-ylcyclohexan-1-one is sourced from PubChem (CID 15544222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).