(5S,6R)-6-(4-nitroimidazol-1-yl)-3,5-diphenylcyclohex-2-en-1-one

C21H17N3O3 — CID 95988462

IUPAC(5S,6R)-6-(4-nitroimidazol-1-yl)-3,5-diphenylcyclohex-2-en-1-one
SMILESO=C1C=C(c2ccccc2)C[C@@H](c2ccccc2)[C@H]1n1cnc([N+](=O)[O-])c1
InChIInChI=1S/C21H17N3O3/c25-19-12-17(15-7-3-1-4-8-15)11-18(16-9-5-2-6-10-16)21(19)23-13-20(22-14-23)24(26)27/h1-10,12-14,18,21H,11H2/t18-,21+/m0/s1
InChIKeyCKOJGSGNWYHNKW-GHTZIAJQSA-N
MW359.38 g/mol
LogP4.17
Rot. Bonds4

About (5S,6R)-6-(4-nitroimidazol-1-yl)-3,5-diphenylcyclohex-2-en-1-one

(5S,6R)-6-(4-nitroimidazol-1-yl)-3,5-diphenylcyclohex-2-en-1-one (PubChem CID 95988462) has the molecular formula C21H17N3O3 and a molecular weight of 359.38 g/mol. Its IUPAC name is (5S,6R)-6-(4-nitroimidazol-1-yl)-3,5-diphenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S,6R)-6-(4-nitroimidazol-1-yl)-3,5-diphenylcyclohex-2-en-1-one
PubChem CID95988462
Molecular FormulaC21H17N3O3
Molecular Weight359.38 g/mol
Exact Mass359.13
IUPAC Name(5S,6R)-6-(4-nitroimidazol-1-yl)-3,5-diphenylcyclohex-2-en-1-one
SMILESO=C1C=C(c2ccccc2)C[C@@H](c2ccccc2)[C@H]1n1cnc([N+](=O)[O-])c1
InChIInChI=1S/C21H17N3O3/c25-19-12-17(15-7-3-1-4-8-15)11-18(16-9-5-2-6-10-16)21(19)23-13-20(22-14-23)24(26)27/h1-10,12-14,18,21H,11H2/t18-,21+/m0/s1
InChIKeyCKOJGSGNWYHNKW-GHTZIAJQSA-N
XLogP4.17
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 54.17
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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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-(4-nitroimidazol-1-yl)-3,5-diphenylcyclohex-2-en-1-one?
The IUPAC name of (5S,6R)-6-(4-nitroimidazol-1-yl)-3,5-diphenylcyclohex-2-en-1-one (CID 95988462) is (5S,6R)-6-(4-nitroimidazol-1-yl)-3,5-diphenylcyclohex-2-en-1-one.
What is the SMILES notation for (5S,6R)-6-(4-nitroimidazol-1-yl)-3,5-diphenylcyclohex-2-en-1-one?
The canonical SMILES for (5S,6R)-6-(4-nitroimidazol-1-yl)-3,5-diphenylcyclohex-2-en-1-one is O=C1C=C(c2ccccc2)C[C@@H](c2ccccc2)[C@H]1n1cnc([N+](=O)[O-])c1.
What is the InChIKey of (5S,6R)-6-(4-nitroimidazol-1-yl)-3,5-diphenylcyclohex-2-en-1-one?
The InChIKey is CKOJGSGNWYHNKW-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H17N3O3/c25-19-12-17(15-7-3-1-4-8-15)11-18(16-9-5-2-6-10-16)21(19)23-13-20(22-14-23)24(26)27/h1-10,12-14,18,21H,11H2/t18-,21+/m0/s1.
What are the key properties of (5S,6R)-6-(4-nitroimidazol-1-yl)-3,5-diphenylcyclohex-2-en-1-one?
(5S,6R)-6-(4-nitroimidazol-1-yl)-3,5-diphenylcyclohex-2-en-1-one has a molecular weight of 359.38 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-(4-nitroimidazol-1-yl)-3,5-diphenylcyclohex-2-en-1-one is sourced from PubChem (CID 95988462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).